| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 04:23:46 UTC |
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| Update Date | 2016-11-09 01:20:59 UTC |
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| Accession Number | CHEM033742 |
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| Identification |
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| Common Name | 1-(Methylthio)propane |
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| Class | Small Molecule |
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| Description | 1-(methylthio)-propane is a member of the class of compounds known as dialkylthioethers. Dialkylthioethers are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 1-(methylthio)-propane is an alliaceous, creamy, and green tasting compound found in kohlrabi, which makes 1-(methylthio)-propane a potential biomarker for the consumption of this food product. 1-(methylthio)-propane can be found primarily in feces and saliva. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C4H10S |
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| Average Molecular Mass | 90.187 g/mol |
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| Monoisotopic Mass | 90.050 g/mol |
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| CAS Registry Number | 3877-15-4 |
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| IUPAC Name | 1-(methylsulfanyl)propane |
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| Traditional Name | N-propylmethylsulfide |
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| SMILES | CCCSC |
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| InChI Identifier | InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 |
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| InChI Key | ZOASGOXWEHUTKZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thioethers |
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| Sub Class | Dialkylthioethers |
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| Direct Parent | Dialkylthioethers |
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| Alternative Parents | |
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| Substituents | - Dialkylthioether
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01r7-9000000000-d4a5340b139252c00a55 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-dd37e24185a3dcff488b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-19939fa04634eb6bb204 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-b9d1481e466d2df04d0e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000j-9000000000-e90fe11d56312886b930 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-b26f3bc56f31a18bb4fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-3a2da9a2a9fe1631013c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-1e46987b746c0a0b151d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9000000000-7a0e20319c077245f0ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-3330e0850c49d723a705 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-c15245c3ae5818f2f713 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-38488f22b37c4e5a76f7 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0061871 |
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| FooDB ID | FDB020354 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 18607 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 19754 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Awaleh MO, Baril-Robert F, Reber C, Badia A, Brosse F: Gold(I)-dithioether supramolecular polymers: synthesis, characterization, and luminescence. Inorg Chem. 2008 Apr 21;47(8):2964-74. doi: 10.1021/ic701275k. | | 2. Sangster SA, Caldwell J, Smith RL, Farmer PB: Metabolism of anethole. I. Pathways of metabolism in the rat and mouse. Food Chem Toxicol. 1984 Sep;22(9):695-706. | | 3. Bergamini P, Bertolasi V, Marvelli L, Canella A, Gavioli R, Mantovani N, Manas S, Romerosa A: Phosphinic platinum complexes with 8-thiotheophylline derivatives: synthesis, characterization, and antiproliferative activity. Inorg Chem. 2007 May 14;46(10):4267-76. Epub 2007 Apr 20. | | 4. Trabue S, Scoggin K, Tjandrakusuma S, Rasmussen MA, Reilly PJ: Ruminal fermentation of propylene glycol and glycerol. J Agric Food Chem. 2007 Aug 22;55(17):7043-51. Epub 2007 Jul 27. | | 5. Gonda I, Bar E, Portnoy V, Lev S, Burger J, Schaffer AA, Tadmor Y, Gepstein S, Giovannoni JJ, Katzir N, Lewinsohn E: Branched-chain and aromatic amino acid catabolism into aroma volatiles in Cucumis melo L. fruit. J Exp Bot. 2010 Feb;61(4):1111-23. doi: 10.1093/jxb/erp390. Epub 2010 Jan 11. | | 6. Hajji L, Saraiba-Bello C, Romerosa A, Segovia-Torrente G, Serrano-Ruiz M, Bergamini P, Canella A: Water-soluble Cp ruthenium complex containing 1,3,5-triaza-7-phosphaadamantane and 8-thiotheophylline derivatives: synthesis, characterization, and antiproliferative activity. Inorg Chem. 2011 Feb 7;50(3):873-82. doi: 10.1021/ic101466u. Epub 2011 Jan 12. | | 7. Mochalski P, Sponring A, King J, Unterkofler K, Troppmair J, Amann A: Release and uptake of volatile organic compounds by human hepatocellular carcinoma cells (HepG2) in vitro. Cancer Cell Int. 2013 Jul 17;13(1):72. doi: 10.1186/1475-2867-13-72. | | 8. Wikipedia: http://en.wikipedia.org/wiki/Aroma_compound | | 9. Takafumi Iida, 'Ultraviolet-curable adhesive for bonding optical disks.' U.S. Patent US6326414, issued October, 1997.: http://www.google.ca/patents/US6326414 |
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