Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:23:57 UTC |
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Update Date | 2023-02-21 17:25:39 UTC |
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HMDB ID | HMDB0037155 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,4'-Thiobis-2-butanone |
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Description | 4,4'-Thiobis-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 4,4'-Thiobis-2-butanone. |
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Structure | InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 |
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Synonyms | Value | Source |
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4,4'-Thiobis(2-butanone) | HMDB | 4,4'-Thiodi(2-butanone) | HMDB | 4,4'-Thiodi-2-butanone | HMDB | 5-Thianona-2,8-dione | HMDB | Bis(3-oxobutyl) sulfide | HMDB | Di(butan-3-one-1-yl) sulfide | HMDB | FEMA 3335 | HMDB | 4-[(3-Oxobutyl)sulphanyl]butan-2-one | Generator |
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Chemical Formula | C8H14O2S |
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Average Molecular Weight | 174.261 |
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Monoisotopic Molecular Weight | 174.071450382 |
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IUPAC Name | 4-[(3-oxobutyl)sulfanyl]butan-2-one |
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Traditional Name | 4-[(3-oxobutyl)sulfanyl]butan-2-one |
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CAS Registry Number | 40790-04-3 |
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SMILES | CC(=O)CCSCCC(C)=O |
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InChI Identifier | InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 |
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InChI Key | CIBUHUTVSRPCRO-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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4,4'-Thiobis-2-butanone,1TMS,isomer #1 | CC(=O)CCSCC=C(C)O[Si](C)(C)C | 1592.3 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TMS,isomer #1 | CC(=O)CCSCC=C(C)O[Si](C)(C)C | 1544.0 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TMS,isomer #2 | C=C(CCSCCC(C)=O)O[Si](C)(C)C | 1575.7 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TMS,isomer #2 | C=C(CCSCCC(C)=O)O[Si](C)(C)C | 1528.9 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #1 | CC(=CCSCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 1787.4 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #1 | CC(=CCSCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 1680.3 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #2 | C=C(CCSCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 1764.2 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #2 | C=C(CCSCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 1710.6 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #3 | C=C(CCSCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C | 1729.9 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TMS,isomer #3 | C=C(CCSCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C | 1709.8 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TBDMS,isomer #1 | CC(=O)CCSCC=C(C)O[Si](C)(C)C(C)(C)C | 1830.7 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TBDMS,isomer #1 | CC(=O)CCSCC=C(C)O[Si](C)(C)C(C)(C)C | 1757.4 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TBDMS,isomer #2 | C=C(CCSCCC(C)=O)O[Si](C)(C)C(C)(C)C | 1807.4 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,1TBDMS,isomer #2 | C=C(CCSCCC(C)=O)O[Si](C)(C)C(C)(C)C | 1740.7 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #1 | CC(=CCSCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2252.0 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #1 | CC(=CCSCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2143.4 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #2 | C=C(CCSCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2222.6 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #2 | C=C(CCSCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2143.4 | Standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #3 | C=C(CCSCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2179.2 | Semi standard non polar | 33892256 | 4,4'-Thiobis-2-butanone,2TBDMS,isomer #3 | C=C(CCSCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2141.2 | 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 - 4,4'-Thiobis-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-be2c5b3e0b971db6b7ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis-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 - 4,4'-Thiobis-2-butanone 10V, Positive-QTOF | splash10-056r-3900000000-1bc8a48b1c7b167772d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 20V, Positive-QTOF | splash10-0zmr-9600000000-0cd444a101afbedd1e0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 40V, Positive-QTOF | splash10-0f79-9100000000-b21146bee4505fca2a99 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 10V, Negative-QTOF | splash10-0fk9-1900000000-4c376f717580f56c2e09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 20V, Negative-QTOF | splash10-0udi-5900000000-d06d270346a3434d6edf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 40V, Negative-QTOF | splash10-0pwi-9100000000-8379c165dc360410541a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 10V, Negative-QTOF | splash10-0udi-3900000000-09a65c6d6e32f96f3638 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 20V, Negative-QTOF | splash10-001i-9300000000-135a73d0b8d03164edd6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 40V, Negative-QTOF | splash10-001i-9000000000-094702241fd636848f54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 10V, Positive-QTOF | splash10-0a70-4900000000-875d04dbbc344a27c325 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 20V, Positive-QTOF | splash10-006x-9000000000-849f92a4c21c18302606 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis-2-butanone 40V, Positive-QTOF | splash10-0006-9000000000-cf3975f704a6a705a288 | 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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