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 03:15:05 UTC |
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Update Date | 2023-02-21 17:28:48 UTC |
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HMDB ID | HMDB0041558 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(Methylthio)-2-butanone |
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Description | 3-(Methylthio)-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 3-(Methylthio)-2-butanone. |
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Structure | InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
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Synonyms | Value | Source |
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3-(Methylsulfanyl)-2-butanone | HMDB | DL-3-(methylthio)-2-Butanone | HMDB | 3-(Methylsulphanyl)butan-2-one | Generator |
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Chemical Formula | C5H10OS |
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Average Molecular Weight | 118.197 |
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Monoisotopic Molecular Weight | 118.045235632 |
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IUPAC Name | 3-(methylsulfanyl)butan-2-one |
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Traditional Name | 3-(methylsulfanyl)butan-2-one |
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CAS Registry Number | 99315-41-0 |
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SMILES | CSC(C)C(C)=O |
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InChI Identifier | InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
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InChI Key | HFVLNCDRAMUMCC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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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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 | |
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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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3-(Methylthio)-2-butanone,1TMS,isomer #1 | CSC(C)=C(C)O[Si](C)(C)C | 1150.9 | Semi standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TMS,isomer #1 | CSC(C)=C(C)O[Si](C)(C)C | 1050.7 | Standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(C)SC | 1037.6 | Semi standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(C)SC | 1055.1 | Standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TBDMS,isomer #1 | CSC(C)=C(C)O[Si](C)(C)C(C)(C)C | 1356.4 | Semi standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TBDMS,isomer #1 | CSC(C)=C(C)O[Si](C)(C)C(C)(C)C | 1275.0 | Standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(C)SC | 1269.5 | Semi standard non polar | 33892256 | 3-(Methylthio)-2-butanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(C)SC | 1266.6 | 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 - 3-(Methylthio)-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9000000000-73f64d7d88802b1c068b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Methylthio)-2-butanone 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 - 3-(Methylthio)-2-butanone 10V, Positive-QTOF | splash10-0gb9-2900000000-0f5cf6ac8d3c33d2ca73 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 20V, Positive-QTOF | splash10-0gb9-5900000000-c35535959a385eb37689 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 40V, Positive-QTOF | splash10-0kii-9100000000-9f8259e54d7e6e448d15 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 10V, Negative-QTOF | splash10-014j-7900000000-bfc64bb4c8b06e20c95c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 20V, Negative-QTOF | splash10-014j-9100000000-e6b1f3d2e3b8428d9752 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 40V, Negative-QTOF | splash10-0002-9000000000-270937817fdcdeb84248 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 10V, Positive-QTOF | splash10-0gb9-3900000000-9dd9442fee09767eccb7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 20V, Positive-QTOF | splash10-0pbc-9100000000-0b56464fba0683c305cf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 40V, Positive-QTOF | splash10-052b-9000000000-470a7dc1ad3356300ebb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 10V, Negative-QTOF | splash10-0002-9100000000-c3fd9e12c79322b0ad16 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)-2-butanone 40V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-25 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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