Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 20:55:13 UTC |
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Update Date | 2021-09-26 23:16:18 UTC |
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HMDB ID | HMDB0259018 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Thiomorpholine 1,1-dioxide |
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Description | 1λ⁶-thiomorpholine-1,1-dione belongs to the class of organic compounds known as thiomorpholines. These are heterocyclic compounds containing a thiomorpholine ring, which is a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms. Based on a literature review very few articles have been published on 1λ⁶-thiomorpholine-1,1-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiomorpholine 1,1-dioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiomorpholine 1,1-dioxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2 |
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Synonyms | Not Available |
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Chemical Formula | C4H9NO2S |
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Average Molecular Weight | 135.18 |
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Monoisotopic Molecular Weight | 135.035399708 |
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IUPAC Name | 1lambda6-thiomorpholine-1,1-dione |
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Traditional Name | 1lambda6-thiomorpholine-1,1-dione |
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CAS Registry Number | Not Available |
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SMILES | O=S1(=O)CCNCC1 |
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InChI Identifier | InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2 |
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InChI Key | NDOVLWQBFFJETK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiomorpholines. These are heterocyclic compounds containing a thiomorpholine ring, which is a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiazinanes |
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Sub Class | Thiomorpholines |
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Direct Parent | Thiomorpholines |
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Alternative Parents | |
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Substituents | - 1,4-thiazinane
- Sulfone
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- 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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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Thiomorpholine 1,1-dioxide,1TMS,isomer #1 | C[Si](C)(C)N1CCS(=O)(=O)CC1 | 1491.2 | Semi standard non polar | 33892256 | Thiomorpholine 1,1-dioxide,1TMS,isomer #1 | C[Si](C)(C)N1CCS(=O)(=O)CC1 | 1385.9 | Standard non polar | 33892256 | Thiomorpholine 1,1-dioxide,1TMS,isomer #1 | C[Si](C)(C)N1CCS(=O)(=O)CC1 | 2385.8 | Standard polar | 33892256 | Thiomorpholine 1,1-dioxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCS(=O)(=O)CC1 | 1752.7 | Semi standard non polar | 33892256 | Thiomorpholine 1,1-dioxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCS(=O)(=O)CC1 | 1687.4 | Standard non polar | 33892256 | Thiomorpholine 1,1-dioxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCS(=O)(=O)CC1 | 2669.0 | Standard polar | 33892256 |
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