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 23:02:47 UTC |
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Update Date | 2023-02-21 17:26:03 UTC |
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HMDB ID | HMDB0037786 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate |
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Description | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, also known as 2-methyl-3-(thioacetoxy)-4,5-dihydrofuran or 2-methyl-4,5-dihydro-3-furanthiol acetate, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is a sulfury tasting compound. Based on a literature review very few articles have been published on S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate. |
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Structure | InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3 |
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Synonyms | Value | Source |
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2-Methyl-3-(thioacetoxy)-4,5-dihydrofuran | ChEBI | 2-Methyl-3-thioacetoxy-4,5-dihydrofuran | ChEBI | 2-Methyl-4,5-dihydro-3-furanthiol acetate | ChEBI | 4,5-Dihydro-2-methyl-3-furanthiyl acetate | ChEBI | Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) ester | ChEBI | S-(4,5-Dihydro-2-methyl-3-furyl) thioacetate | ChEBI | 2-Methyl-4,5-dihydro-3-furanthiol acetic acid | Generator | 4,5-Dihydro-2-methyl-3-furanthiyl acetic acid | Generator | Ethanethioate, S-(4,5-dihydro-2-methyl-3-furanyl) ester | Generator | S-(4,5-Dihydro-2-methyl-3-furyl) thioacetic acid | Generator | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioic acid | Generator | 3-Furanthiol, 4,5-dihydro-2-methyl-, acetate | HMDB | Acetic acid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) ester | HMDB | FEMA 3636 | HMDB | S-(4,5-dihydro-2-Methyl-3-furanyl) ethanethioate, 9ci | HMDB | S-(4,5-dihydro-2-Methyl-3-furyl) ethanethioate | HMDB |
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Chemical Formula | C7H10O2S |
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Average Molecular Weight | 158.218 |
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Monoisotopic Molecular Weight | 158.040150254 |
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IUPAC Name | 1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one |
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Traditional Name | 1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone |
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CAS Registry Number | 26486-14-6 |
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SMILES | CC(=O)SC1=C(C)OCC1 |
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InChI Identifier | InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3 |
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InChI Key | YDYAMYYOQBGPRX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Not Available |
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Direct Parent | Dihydrofurans |
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Alternative Parents | |
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Substituents | - Dihydrofuran
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Oxacycle
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 | |
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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 IndicesUnderivatized |
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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 - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9400000000-7abb21deca903158577a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 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 - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Positive-QTOF | splash10-066r-2900000000-afde3190cbc0e1232f70 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Positive-QTOF | splash10-0aou-3900000000-8141351d990508cb0051 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Positive-QTOF | splash10-0ab9-9000000000-151368e2442d0679f4bb | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Negative-QTOF | splash10-014i-1900000000-f10015ecf5b885fb820f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Negative-QTOF | splash10-014i-4900000000-0fcc52038de8c8a5ce3a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Negative-QTOF | splash10-006x-9200000000-195f865644fd3f395645 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Positive-QTOF | splash10-0aou-3900000000-30cb399810f29ba5c4fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Positive-QTOF | splash10-014l-9600000000-cbc11b0384bdadeeeaa1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Positive-QTOF | splash10-006x-9200000000-b527bb54740c43942043 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Negative-QTOF | splash10-00ec-9000000000-1481aa1d0b29c4af4e50 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Negative-QTOF | splash10-01bc-9600000000-5381adc194bf41f7a870 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Negative-QTOF | splash10-00xr-9200000000-b50e8ccb0e2fd8d62216 | 2021-09-24 | 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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