Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:09:01 UTC |
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Update Date | 2021-09-26 22:53:13 UTC |
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HMDB ID | HMDB0245039 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Butanethiol |
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Description | 2-Butanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 2-Butanethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-butanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Butanethiol 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/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C4H10S |
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Average Molecular Weight | 90.18 |
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Monoisotopic Molecular Weight | 90.050321496 |
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IUPAC Name | butane-2-thiol |
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Traditional Name | 2-butanethiol |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)S |
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InChI Identifier | InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 |
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InChI Key | LOCHFZBWPCLPAN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | 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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2-Butanethiol,1TMS,isomer #1 | CCC(C)S[Si](C)(C)C | 898.0 | Semi standard non polar | 33892256 | 2-Butanethiol,1TMS,isomer #1 | CCC(C)S[Si](C)(C)C | 920.6 | Standard non polar | 33892256 | 2-Butanethiol,1TMS,isomer #1 | CCC(C)S[Si](C)(C)C | 927.9 | Standard polar | 33892256 | 2-Butanethiol,1TBDMS,isomer #1 | CCC(C)S[Si](C)(C)C(C)(C)C | 1151.0 | Semi standard non polar | 33892256 | 2-Butanethiol,1TBDMS,isomer #1 | CCC(C)S[Si](C)(C)C(C)(C)C | 1155.8 | Standard non polar | 33892256 | 2-Butanethiol,1TBDMS,isomer #1 | CCC(C)S[Si](C)(C)C(C)(C)C | 1105.4 | Standard 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-Butanethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-9000000000-635e7e679d08fa003b08 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Butanethiol 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-Butanethiol 10V, Positive-QTOF | splash10-0006-9000000000-24a42df293a7bdb431e7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 20V, Positive-QTOF | splash10-0006-9000000000-f73937684b2d0c794992 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 40V, Positive-QTOF | splash10-0a4l-9000000000-040fc2ae756695fcb05b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 10V, Negative-QTOF | splash10-000i-9000000000-f2bcdb5045a0df6ba441 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 20V, Negative-QTOF | splash10-000i-9000000000-991e6f4523f6dcd44dea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 40V, Negative-QTOF | splash10-001i-9000000000-a0563290d2cfc815f52f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 10V, Positive-QTOF | splash10-0006-9000000000-6f932b9db3d969bb751a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 20V, Positive-QTOF | splash10-0a4l-9000000000-9e1fc871afb87cd32355 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 40V, Positive-QTOF | splash10-052f-9000000000-989427d4296e27626d64 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 10V, Negative-QTOF | splash10-000i-9000000000-c15245c3ae5818f2f713 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 20V, Negative-QTOF | splash10-000i-9000000000-d70bdd28abb586a66e38 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Butanethiol 40V, Negative-QTOF | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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