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 17:48:27 UTC |
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Update Date | 2022-03-07 02:53:16 UTC |
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HMDB ID | HMDB0032201 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline |
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Description | cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline, also known as (z+e)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline. |
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Structure | InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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(Z+E)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline | HMDB |
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Chemical Formula | C10H19NS |
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Average Molecular Weight | 185.33 |
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Monoisotopic Molecular Weight | 185.123820303 |
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IUPAC Name | 2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole |
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Traditional Name | 5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole |
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CAS Registry Number | 83418-54-6 |
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SMILES | CCC(C)C1=NC(C)C(CC)S1 |
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InChI Identifier | InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3 |
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InChI Key | RFBWQYHRQKASFM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolines |
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Sub Class | Thiazolines |
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Direct Parent | Thiazolines |
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Alternative Parents | |
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Substituents | - Meta-thiazoline
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- 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 | |
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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 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 - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-0adi-9600000000-206448a1c9eef8ce3f6b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 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 - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOF | splash10-000i-1900000000-fc1d9aeaa1ce13c15634 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOF | splash10-000i-2900000000-3914efd1ba63bf92b869 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOF | splash10-06di-9000000000-eedfcc36414e6fb506c5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOF | splash10-001i-1900000000-91ca05da4aaec444c2a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOF | splash10-001i-8900000000-ceb6cd618b4fca81b825 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOF | splash10-0fer-9100000000-febfdaaf87797afd6ccf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOF | splash10-001i-0900000000-efef419f48b51742fdbd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOF | splash10-001i-1900000000-e31f332c19ae6be6428f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOF | splash10-05d0-9700000000-8ad3d6a977c592df8f96 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOF | splash10-000i-3900000000-1f37460ab1d0ae8a975e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOF | splash10-052r-3900000000-f92341555d8596b85da2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOF | splash10-05mo-9200000000-5bbdd38f800fe0c4bda6 | 2021-09-23 | Wishart Lab | View Spectrum |
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