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 01:46:28 UTC |
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Update Date | 2023-02-21 17:28:01 UTC |
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HMDB ID | HMDB0040238 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Ethyldihydro-3(2H)-thiophenone |
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Description | 2-Ethyldihydro-3(2H)-thiophenone 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 2-Ethyldihydro-3(2H)-thiophenone. |
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Structure | InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3 |
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Synonyms | Value | Source |
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2-Ethyltetrahydrothiophen-3-one | HMDB | 4,5-dihydro-2-Ethylthiophen-3(2H)-one | HMDB | Thiophen-3(2H)-one, 2-ethyl-4,5-dihydro | HMDB |
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Chemical Formula | C6H10OS |
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Average Molecular Weight | 130.208 |
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Monoisotopic Molecular Weight | 130.045235632 |
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IUPAC Name | 2-ethylthiolan-3-one |
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Traditional Name | 2-ethylthiolan-3-one |
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CAS Registry Number | 52662-38-1 |
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SMILES | CCC1SCCC1=O |
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InChI Identifier | InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3 |
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InChI Key | KNYBAJCQHFBMOP-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
- Cyclic ketone
- Ketone
- Dialkylthioether
- Thioether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 25670 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1 | CCC1=C(O[Si](C)(C)C)CCS1 | 1357.5 | Semi standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1 | CCC1=C(O[Si](C)(C)C)CCS1 | 1320.1 | Standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2 | CCC1SCC=C1O[Si](C)(C)C | 1315.4 | Semi standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2 | CCC1SCC=C1O[Si](C)(C)C | 1360.4 | Standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1 | CCC1=C(O[Si](C)(C)C(C)(C)C)CCS1 | 1565.7 | Semi standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1 | CCC1=C(O[Si](C)(C)C(C)(C)C)CCS1 | 1556.0 | Standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2 | CCC1SCC=C1O[Si](C)(C)C(C)(C)C | 1541.9 | Semi standard non polar | 33892256 | 2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2 | CCC1SCC=C1O[Si](C)(C)C(C)(C)C | 1528.1 | 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 - 2-Ethyldihydro-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9100000000-542f5a3d3da34e0eae77 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 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-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOF | splash10-001i-0900000000-6ae6d5797973b2cf8c06 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOF | splash10-001i-9600000000-78776539e602135a381c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOF | splash10-002o-9000000000-538b490231b4bbb58891 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOF | splash10-0udi-2900000000-2fb80643c2d9d34b2350 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOF | splash10-0fc0-9500000000-eb576ad381f228c3eaa3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOF | splash10-00e9-9000000000-6174685e91a1edb3bccd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOF | splash10-004i-5900000000-0163331143ae4221add3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOF | splash10-00fr-9300000000-9c144fcdbc9d4424ecc2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOF | splash10-0002-9100000000-8d5814b61f343c107b48 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOF | splash10-001i-3900000000-0a5a4128bfedc6623b5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOF | splash10-03l9-9200000000-2c7fe1d20395c4acc460 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOF | splash10-0007-9000000000-f986fbf8b57762c1f6d8 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C 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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