Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 23:35:58 UTC |
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Update Date | 2021-09-23 23:35:58 UTC |
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HMDB ID | HMDB0303139 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | trans-3,5-Diethyl-1,2,4,-trithiolane |
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Description | (3R,5R)-3,5-diethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. Based on a literature review very few articles have been published on (3R,5R)-3,5-diethyl-1,2,4-trithiolane. |
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Structure | InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 |
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Synonyms | Not Available |
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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 | (3R,5R)-3,5-diethyl-1,2,4-trithiolane |
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Traditional Name | (3R,5R)-3,5-diethyl-1,2,4-trithiolane |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]1SS[C@H](CC)S1 |
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InChI Identifier | InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 |
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InChI Key | WQXXXHMEBYGSBG-PHDIDXHHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Trithiolanes |
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Sub Class | Not Available |
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Direct Parent | Trithiolanes |
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Alternative Parents | |
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Substituents | - Trithiolane
- Organic disulfide
- 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 10V, Positive-QTOF | splash10-001i-3900000000-2bd08d6cb0c14cf493dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 20V, Positive-QTOF | splash10-017l-7900000000-60c65f01b665b28b4291 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 40V, Positive-QTOF | splash10-002f-9000000000-fd93dcb302fdace2bd40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 10V, Negative-QTOF | splash10-0uk9-6900000000-7534e4795260b0aae531 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 20V, Negative-QTOF | splash10-01b9-7900000000-59af39d2ebf785dd6df5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 40V, Negative-QTOF | splash10-0089-9200000000-c05dd4c91bd8d04c8e28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 10V, Positive-QTOF | splash10-001i-0900000000-3bdaf70e2edc7bd50f26 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 20V, Positive-QTOF | splash10-0a4i-3900000000-faef12edbde19400c6c9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 40V, Positive-QTOF | splash10-00b9-9100000000-8ce79f47b73d7f04ad76 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 10V, Negative-QTOF | splash10-004i-2900000000-262a3ee501270a7f7d82 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 20V, Negative-QTOF | splash10-0udi-6900000000-c9d06b2ea94fbecd00c2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,5-Diethyl-1,2,4,-trithiolane 40V, Negative-QTOF | splash10-00di-9300000000-4de061a09277ec8d44e3 | 2021-10-21 | Wishart Lab | View Spectrum |
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