Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:43 UTC |
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Update date | 2015-07-20 22:59:19 UTC |
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Primary ID | FDB013457 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Acetyl-2,3-dihydro-1,4-thiazine |
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Description | 5-Acetyl-2,3-dihydro-1,4-thiazine belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. 5-Acetyl-2,3-dihydro-1,4-thiazine is a cooked, nutty, and roasted tasting compound. Based on a literature review very few articles have been published on 5-Acetyl-2,3-dihydro-1,4-thiazine. |
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CAS Number | 164524-93-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H9NOS |
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IUPAC name | 1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3 |
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InChI Key | YJSKAAVPUSXIPL-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CSCCN1 |
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Average Molecular Weight | 143.207 |
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Monoisotopic Molecular Weight | 143.040484605 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiazines |
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Sub Class | 1,4-thiazines |
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Direct Parent | 1,4-thiazines |
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Alternative Parents | |
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Substituents | - Para-thiazine
- Vinylogous thioester
- Alpha-aminoketone
- Ketone
- Thioenolether
- Secondary aliphatic amine
- Enamine
- Azacycle
- Secondary amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Amine
- Organic oxygen 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 5-Acetyl-2,3-dihydro-1,4-thiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udl-8900000000-5be49bf0f67c13687f95 | Spectrum | Predicted GC-MS | 5-Acetyl-2,3-dihydro-1,4-thiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-5096afc8102b9e917eba | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f96-6900000000-c8fc588b40c10a1ee027 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9t-9400000000-b7d234a424d38d0387b1 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2900000000-a28d31ad7a4bdcf153a4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lu-9300000000-7a3adda6de1e2d521721 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-5c2e2aa353f2bd20f1ee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-16d04a7d87e9412f78a0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-7900000000-02e600597a14fc7c5a9c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9000000000-0bc2d6dfb158f508c32c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-fd0db62e192fdee91456 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9700000000-036c17b495c5258326e0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-35b9864c0e8ff03531a7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 459257 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 526853 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34882 |
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CRC / DFC (Dictionary of Food Compounds) ID | JCO56-T:JCO56-T |
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EAFUS ID | 32 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1583971 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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