Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:24:50 UTC |
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Update Date | 2016-11-09 01:09:55 UTC |
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Accession Number | CHEM007379 |
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Identification |
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Common Name | PYRROLIDINO-[1,2E]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE |
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Class | Small Molecule |
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Description | Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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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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Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl | HMDB | Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine | HMDB |
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Chemical Formula | C8H15NS2 |
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Average Molecular Mass | 189.341 g/mol |
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Monoisotopic Mass | 189.065 g/mol |
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CAS Registry Number | 116505-60-3 |
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IUPAC Name | 2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine |
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Traditional Name | 2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine |
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SMILES | CC1SC2CCCN2C(C)S1 |
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InChI Identifier | InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3 |
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InChI Key | OJEOXDLLIADRBL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azacyclic compounds |
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Sub Class | Dithiazinanes |
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Direct Parent | 1,3,5-dithiazinanes |
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Alternative Parents | |
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Substituents | - 1,3,5-dithiazinane
- N-alkylpyrrolidine
- Pyrrolidine
- Thioacetal
- Dialkylthioether
- Hemithioaminal
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-01t9-6900000000-ff5af224925a71064a3d | 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 | splash10-0006-9400000000-a0d6a247a24506787d8b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-5900000000-d76103946b56fd3bf002 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-7b36402a1311f62b803c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5900000000-0c9409be2b2316826a52 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9800000000-adfa625510d43d1c6415 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-00ec75c651c6e680343f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-48b806d66a78005f9d33 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053f-9300000000-a4ac5b69b936f06f6af9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-9700000000-547baae6e5e76c404246 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-296e94b63769673ecf9c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-a2be0735b8bae75e5ae1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fk9-9600000000-058fdca2ff18f910ca75 | 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 | HMDB0032499 |
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FooDB ID | FDB010160 |
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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 | 461075 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 529068 |
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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 | |
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