Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:51:54 UTC |
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Update Date | 2022-03-07 02:56:33 UTC |
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HMDB ID | HMDB0040333 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine |
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Description | Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 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. Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine. |
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Structure | InChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3 |
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Synonyms | Value | Source |
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dihydro-4,6-Dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine, 9ci | HMDB |
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Chemical Formula | C8H17NS2 |
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Average Molecular Weight | 191.357 |
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Monoisotopic Molecular Weight | 191.080240929 |
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IUPAC Name | 4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane |
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Traditional Name | 2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane |
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CAS Registry Number | 104691-40-9 |
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SMILES | CC(C)C1SC(C)NC(C)S1 |
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InChI Identifier | InChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3 |
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InChI Key | ZNOHVVXGIQIPAU-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
- Thioacetal
- Dialkylthioether
- Hemithioaminal
- Thioether
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TMS,isomer #1 | CC(C)C1SC(C)N([Si](C)(C)C)C(C)S1 | 1545.4 | Semi standard non polar | 33892256 | Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TMS,isomer #1 | CC(C)C1SC(C)N([Si](C)(C)C)C(C)S1 | 1429.9 | Standard non polar | 33892256 | Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1 | CC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1 | 1797.4 | Semi standard non polar | 33892256 | Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1 | CC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1 | 1639.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9500000000-c7d5882fc48c8b4e6cc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF | splash10-0006-1900000000-cd9a3885aacefc853901 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF | splash10-0006-4900000000-532e26afe8b4a4612736 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF | splash10-0a4i-9000000000-1e457b4845fef2d2214f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF | splash10-0udr-8900000000-b3bc03313cd2759c747f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF | splash10-0f79-9300000000-184d2f24634dbfcc6a5d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF | splash10-0a4i-9000000000-f1c9fc85abfc91ac2339 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF | splash10-0006-0900000000-dba895725bc45c15ba6c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF | splash10-0006-1900000000-0bc023fbb20b873364bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF | splash10-0pkc-9200000000-e327feee426afa7aca2e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF | splash10-0006-0900000000-14dfae1332ee982793c6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF | splash10-053r-6900000000-7f2ae94ac5dcd3f0d2e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF | splash10-0aba-8900000000-70fe6001e371413e71cc | 2021-09-24 | Wishart Lab | View Spectrum |
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