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 01:46:45 UTC |
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Update Date | 2022-03-07 02:56:31 UTC |
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HMDB ID | HMDB0040243 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane |
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Description | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a blackberry, burnt, and earthy tasting compound. Based on a literature review very few articles have been published on 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane. |
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Structure | InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 |
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Synonyms | Value | Source |
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2,2,4,4,6,6-Hexamethyl-S-trithiane | HMDB | 2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone) | HMDB | FEMA 3475 | HMDB | Hexamethyl-1,3,5-trithiane | HMDB | Hexamethyl-S-trithiane | HMDB | Trithioacetone | HMDB |
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Chemical Formula | C9H18S3 |
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Average Molecular Weight | 222.434 |
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Monoisotopic Molecular Weight | 222.057062646 |
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IUPAC Name | hexamethyl-1,3,5-trithiane |
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Traditional Name | hexamethyl-1,3,5-trithiane |
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CAS Registry Number | 828-26-2 |
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SMILES | CC1(C)SC(C)(C)SC(C)(C)S1 |
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InChI Identifier | InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 |
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InChI Key | NBNWHQAWKFYFKI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioacetals |
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Sub Class | Dithioacetals |
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Direct Parent | Dithioketals |
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Alternative Parents | |
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Substituents | - Dithioketal
- Trithiane
- Organoheterocyclic compound
- 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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Not Available | 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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2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane | CC1(C)SC(C)(C)SC(C)(C)S1 | 1824.7 | Standard polar | 33892256 | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane | CC1(C)SC(C)(C)SC(C)(C)S1 | 1422.5 | Standard non polar | 33892256 | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane | CC1(C)SC(C)(C)SC(C)(C)S1 | 1391.0 | 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 - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6690000000-549bce7c93cb09d5e0d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,4,4,6,6-Hexamethyl-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 - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOF | splash10-00di-0090000000-1bc2300bd57a7c240f8e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOF | splash10-01b9-2950000000-304c7ca9bfe07ac3168c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOF | splash10-0a6r-9630000000-ef28d9a445b8717c20bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOF | splash10-000t-1900000000-7a743ae80631852b1efb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOF | splash10-00di-9120000000-19c56f8ca3cb0846f010 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOF | splash10-00di-9100000000-ce879d0837043f3812f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOF | splash10-00di-0090000000-93d04dbb86baefb90232 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOF | splash10-00di-2090000000-79e216838c02c9919a1c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOF | splash10-00di-3090000000-f188feecafa602197ee6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOF | splash10-00di-0390000000-11b3e314681253cd649e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOF | splash10-0a6r-5920000000-0c94514270a840adc4ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOF | splash10-00bc-9100000000-1777dbd129d57b81f762 | 2021-09-23 | Wishart Lab | View Spectrum |
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