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 17:42:23 UTC |
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Update Date | 2023-02-21 17:20:25 UTC |
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HMDB ID | HMDB0031337 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Thiiranebutanenitrile |
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Description | Thiiranebutanenitrile, also known as (3-cyanopropyl)thiirane, belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on Thiiranebutanenitrile. |
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Structure | InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 |
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Synonyms | Value | Source |
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(+-)-ThIIranebutanenitrile | HMDB | (3-Cyanopropyl)thiirane | HMDB | 1-Cyano-4,5-epithiopentane | HMDB | Thiiranebutanenitrile, 9ci | HMDB |
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Chemical Formula | C6H9NS |
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Average Molecular Weight | 127.207 |
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Monoisotopic Molecular Weight | 127.045569983 |
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IUPAC Name | 4-(thiiran-2-yl)butanenitrile |
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Traditional Name | 4-(thiiran-2-yl)butanenitrile |
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CAS Registry Number | 58130-94-2 |
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SMILES | N#CCCCC1CS1 |
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InChI Identifier | InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 |
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InChI Key | GWYOVZVXBRVBBE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiiranes |
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Sub Class | Not Available |
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Direct Parent | Thiiranes |
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Alternative Parents | |
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Substituents | - Dialkylthioether
- Thioether
- Thiirane
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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 | Not Available |
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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 - Thiiranebutanenitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-5d3a1f6610d4779df934 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiiranebutanenitrile 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 - Thiiranebutanenitrile 10V, Positive-QTOF | splash10-004i-1900000000-9d93737fbb718af3ff83 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Positive-QTOF | splash10-00lr-9200000000-cef308bc247ef8e42922 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Positive-QTOF | splash10-0zgi-9000000000-25dd63b209d849a8c374 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Negative-QTOF | splash10-004i-4900000000-b39fa8a280505200ce73 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Negative-QTOF | splash10-004i-7900000000-5ce0b1eeaacd27cb32c6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Negative-QTOF | splash10-0a4i-9000000000-1ed15ab70126c78a2770 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Negative-QTOF | splash10-004i-0900000000-b818a559af05310c4d1b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Negative-QTOF | splash10-056u-5900000000-84300fa0b300127ee92e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Negative-QTOF | splash10-052f-9100000000-fe5e59b36243df30810d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Positive-QTOF | splash10-002r-9800000000-3594934e3e8af2531d22 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Positive-QTOF | splash10-0udi-9000000000-c332458bd3f4bfd03fe1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Positive-QTOF | splash10-0fr6-9000000000-c481325445adf5aef28c | 2021-09-24 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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