| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:16:11 UTC |
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| Updated at | 2021-01-04 20:37:42 UTC |
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| CannabisDB ID | CDB005394 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Thiazole, 5-(1-methylethyl)- |
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| Description | 5-(1-Methylethyl)-thiazole, C6H9NS, a heterocyclic compound, is also known as 5-isopropylthiazole. 5-(1-Methylethyl)-thiazole is an alkylated derivative of thiazole and belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 5-(1-Methylethyl)-thiazole is a strong basic compound. Thiazole itself is a pale-yellow liquid with a pyridine-like odor. The thiazole ring is a component of the vitamin thiamine (B1). 5-(1-Methylethyl)-thiazole 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 | 5-(propan-2-yl)-1,3-thiazole |
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| Traditional Name | 5-isopropyl-1,3-thiazole |
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| CAS Registry Number | 16585-37-8 |
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| SMILES | CC(C)C1=CN=CS1 |
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| InChI Identifier | InChI=1S/C6H9NS/c1-5(2)6-3-7-4-8-6/h3-5H,1-2H3 |
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| InChI Key | GUCKIHDYYQOYJB-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 | 18993408 |
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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 | 18736806 |
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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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