| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:16:00 UTC |
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| Updated at | 2021-01-04 20:37:42 UTC |
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| CannabisDB ID | CDB005392 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3,4,5-Trimethylisothiazole |
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| Description | 3,4,5-Trimethylisothiazole, a trimethylated derivative of isothiazole, belongs to the class of organic compounds known as 3,4,5-trisubstituted isothiazoles. 3,4,5-Trisubstituted isothiazoles are compounds containing an isothiazole ring substituted with methyl groups at the positions 3, 4 and 5. An isothiazole, or 1,2-thiazole, is a type of organic compound containing a five-membered aromatic ring that consists of three carbon atoms, one nitrogen atom, and one sulfur atom. In contrast to the isomeric thiazole, the two heteroatoms are in adjacent positions. 3,4,5-Dimethylisothiazole is a strong base. 3,4,5-Trimethylisothiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C6H9NS |
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| Average Molecular Weight | 127.21 |
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| Monoisotopic Molecular Weight | 127.0456 |
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| IUPAC Name | trimethyl-1,2-thiazole |
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| Traditional Name | trimethyl-1,2-thiazole |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C(C)C(C)=NS1 |
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| InChI Identifier | InChI=1S/C6H9NS/c1-4-5(2)7-8-6(4)3/h1-3H3 |
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| InChI Key | GGRRWFKQGMXXQS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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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 | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 505422 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 581460 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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