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 17:49:37 UTC |
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Update Date | 2023-02-21 17:22:04 UTC |
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HMDB ID | HMDB0032401 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone |
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Description | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone, also known as 3-[(2-methylfuran-3-yl)sulphanyl]butan-2-one, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone. |
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Structure | InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3 |
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Synonyms | Value | Source |
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3-[(2-Methylfuran-3-yl)sulphanyl]butan-2-one | HMDB |
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Chemical Formula | C9H12O2S |
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Average Molecular Weight | 184.255 |
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Monoisotopic Molecular Weight | 184.055800318 |
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IUPAC Name | 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one |
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Traditional Name | 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one |
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CAS Registry Number | 61295-44-1 |
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SMILES | CC(SC1=C(C)OC=C1)C(C)=O |
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InChI Identifier | InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3 |
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InChI Key | AOEYNSLUBHRZPA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Aryl thioethers |
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Direct Parent | Aryl thioethers |
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Alternative Parents | |
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Substituents | - Aryl thioether
- Alkylarylthioether
- Heteroaromatic compound
- Furan
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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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(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C(C)SC1=C(C)OC=C1 | 1588.2 | Semi standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C(C)SC1=C(C)OC=C1 | 1416.1 | Standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(C)SC1=C(C)OC=C1 | 1509.4 | Semi standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(C)SC1=C(C)OC=C1 | 1458.5 | Standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C(C)SC1=C(C)OC=C1 | 1839.1 | Semi standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C(C)SC1=C(C)OC=C1 | 1640.7 | Standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(C)SC1=C(C)OC=C1 | 1741.5 | Semi standard non polar | 33892256 | (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(C)SC1=C(C)OC=C1 | 1677.0 | 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-[(2-methyl-3-furyl)thio]-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9700000000-43a666a94665195722c3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-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-[(2-methyl-3-furyl)thio]-2-butanone 10V, Positive-QTOF | splash10-014r-1900000000-5e999f5b075c0fde5902 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Positive-QTOF | splash10-00kr-1900000000-0a4628aba37e6f7dfce0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Positive-QTOF | splash10-01w0-9400000000-e2cb8d163075752aa543 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Negative-QTOF | splash10-001i-0900000000-c6832b9303e2c9d00730 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Negative-QTOF | splash10-08fr-9800000000-c549f9fcd1794a5d9b48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Negative-QTOF | splash10-00lr-9100000000-ab7dc8750e8fd200f545 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Negative-QTOF | splash10-03di-1900000000-d4c2dbb69c8897684a05 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Negative-QTOF | splash10-03di-3900000000-9e08c04b67ad1550fcb0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Negative-QTOF | splash10-03di-4900000000-654ba1c68640aedbd2b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Positive-QTOF | splash10-014i-0900000000-0a8e220b0b0b96bff0f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Positive-QTOF | splash10-02u0-5900000000-eb594d956b5deb83bc7f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Positive-QTOF | splash10-03di-8900000000-14f3d7f101b73f01df26 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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