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 01:47:11 UTC |
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Update Date | 2023-02-21 17:28:02 UTC |
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HMDB ID | HMDB0040250 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-Tetrahydro-2-thiophenethiol |
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Description | xi-Tetrahydro-2-thiophenethiol belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on xi-Tetrahydro-2-thiophenethiol. |
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Structure | InChI=1S/C4H8S2/c5-4-2-1-3-6-4/h4-5H,1-3H2 |
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Synonyms | Not Available |
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Chemical Formula | C4H8S2 |
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Average Molecular Weight | 120.236 |
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Monoisotopic Molecular Weight | 120.006741636 |
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IUPAC Name | thiolane-2-thiol |
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Traditional Name | thiolane-2-thiol |
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CAS Registry Number | Not Available |
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SMILES | SC1CCCS1 |
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InChI Identifier | InChI=1S/C4H8S2/c5-4-2-1-3-6-4/h4-5H,1-3H2 |
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InChI Key | MBURDTXKYKCZEZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiolanes |
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Sub Class | Not Available |
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Direct Parent | Thiolanes |
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Alternative Parents | |
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Substituents | - Thiolane
- Dialkylthioether
- Thioether
- Alkylthiol
- Hydrocarbon derivative
- Organosulfur compound
- 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 | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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xi-Tetrahydro-2-thiophenethiol | SC1CCCS1 | 1610.6 | Standard polar | 33892256 | xi-Tetrahydro-2-thiophenethiol | SC1CCCS1 | 1012.3 | Standard non polar | 33892256 | xi-Tetrahydro-2-thiophenethiol | SC1CCCS1 | 1034.0 | Semi standard non polar | 33892256 |
Derivatized |
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Spectra |
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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 - xi-Tetrahydro-2-thiophenethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0076-9200000000-c5b0f0dc1d6974637dc1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Tetrahydro-2-thiophenethiol 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 - xi-Tetrahydro-2-thiophenethiol 10V, Positive-QTOF | splash10-00di-1900000000-da8d24a10e381e648535 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 20V, Positive-QTOF | splash10-007c-9400000000-6a1c58fc3a2bb6cc85ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 40V, Positive-QTOF | splash10-002o-9000000000-58b76f4cf7ba42e1480f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 10V, Negative-QTOF | splash10-00kr-9300000000-9333bd7d692458d075d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 20V, Negative-QTOF | splash10-014r-9700000000-1231827308169415f457 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 40V, Negative-QTOF | splash10-0a7i-9000000000-705a8d9707e228d1fbcc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 10V, Positive-QTOF | splash10-000i-9400000000-ec10e78b7d6e01655e8f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 20V, Positive-QTOF | splash10-000i-9000000000-3489e7e9233bd4652b12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 40V, Positive-QTOF | splash10-0595-9000000000-547d97d48fe99749ea94 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 10V, Negative-QTOF | splash10-014i-1900000000-e1ece6a11ad90811fe9b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 20V, Negative-QTOF | splash10-000i-9100000000-ebc5b1bd20651d4bf52f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-2-thiophenethiol 40V, Negative-QTOF | splash10-0159-9700000000-443c4edf71b70f307db3 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019967 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 458727 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 526191 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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