| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:47:48 UTC |
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| Update Date | 2016-11-09 01:23:04 UTC |
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| Accession Number | CHEM044142 |
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| Identification |
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| Common Name | {2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | | Value | Source |
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| {2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulphanyl]ethyl}dimethylamine | Generator |
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| Chemical Formula | C10H10F13NOS |
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| Average Molecular Mass | 439.240 g/mol |
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| Monoisotopic Mass | 439.028 g/mol |
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| CAS Registry Number | 70983-60-7 |
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| IUPAC Name | {2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine |
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| Traditional Name | {2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine |
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| SMILES | CN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3 |
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| InChI Key | CDEMSYIHYQLSHQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Amines |
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| Direct Parent | Trialkylamines |
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| Alternative Parents | |
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| Substituents | - Tertiary aliphatic amine
- Sulfenyl compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0abc-9450800000-d7375f6d424cfefcbeae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pvl-6009400000-1acc27a55aebf8814a0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9600000000-fdefd1a3cd4248efd3a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1924300000-48cbf947dc5296a5d509 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uy0-6008900000-4ce1ed129b476a61c4d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gbc-9344000000-4e94c8e193be9a2384bc | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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 | Not Available |
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