Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:44:45 UTC |
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Update Date | 2022-03-07 02:53:04 UTC |
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HMDB ID | HMDB0031671 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4,6-Trimethyl-1,3,5-trithiane |
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Description | 2,4,6-Trimethyl-1,3,5-trithiane, also known as thioacetaldehyde or 1,3,5-trithiane, 2,4,6-trimethyl, #1, belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. Based on a literature review very few articles have been published on 2,4,6-Trimethyl-1,3,5-trithiane. |
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Structure | InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
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Synonyms | Value | Source |
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(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane | HMDB | 1,3,5-Trimethyl-2,4,6-trithiane | HMDB | 1,3,5-Trimethyl-S-trithiane | HMDB | 1,3,5-Trithiane, 2,4,6-trimethyl, #1 | HMDB | 1,3,5-Trithiane, 2,4,6-trimethyl, #2 | HMDB | 2,4,6-Trimethyl-S-trithiane | HMDB | 2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde) | HMDB | 2E, 4E,6E-Trimethyl-1,3,5-trithiane | HMDB | 2E,4E,6E-Trimethyl-1,3,5-trithiane | HMDB | Thioacetaldehyde | HMDB | Thioacetaldehyde cyclic trimer | HMDB | Thioacetaldehyde trimer | HMDB | Trithioacetaldehyde | HMDB |
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Chemical Formula | C6H12S3 |
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Average Molecular Weight | 180.354 |
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Monoisotopic Molecular Weight | 180.010112454 |
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IUPAC Name | 2,4,6-trimethyl-1,3,5-trithiane |
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Traditional Name | thioacetaldehyde |
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CAS Registry Number | 2765-04-0 |
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SMILES | CC1SC(C)SC(C)S1 |
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InChI Identifier | InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
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InChI Key | XQVYLDFSPBXACS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Trithianes |
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Sub Class | Not Available |
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Direct Parent | Trithianes |
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Alternative Parents | |
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Substituents | - Trithiane
- Thioacetal
- Dialkylthioether
- Thioether
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,4,6-Trimethyl-1,3,5-trithiane | CC1SC(C)SC(C)S1 | 1860.7 | Standard polar | 33892256 | 2,4,6-Trimethyl-1,3,5-trithiane | CC1SC(C)SC(C)S1 | 1304.5 | Standard non polar | 33892256 | 2,4,6-Trimethyl-1,3,5-trithiane | CC1SC(C)SC(C)S1 | 1353.6 | Semi 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 - 2,4,6-Trimethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positive | splash10-06v0-9800000000-d31551556b93634e61f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 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 - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOF | splash10-001i-0900000000-fb74d79da7fd047211db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOF | splash10-01p9-9200000000-3f01efed56d1760d2299 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOF | splash10-0006-9100000000-91412bef64559a1a91ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOF | splash10-0gb9-2900000000-b3af98b622e48cc514aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOF | splash10-0a4i-9100000000-62e5d349c3ea1f73dea5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOF | splash10-0a4i-9000000000-b566db3687515f5bb73c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOF | splash10-004i-1900000000-6cc262b30f73944f4f68 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOF | splash10-052f-9000000000-2b43af85469b52dd0239 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOF | splash10-0a4i-9000000000-0f1c40ce2dfc1b8dbc90 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOF | splash10-001i-1900000000-6a3fc6b1d95c2af14965 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOF | splash10-0uec-5900000000-dbdf83628211ae483604 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOF | splash10-08fr-9000000000-be75ba92beefd61e0e99 | 2021-09-23 | Wishart Lab | View Spectrum |
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