| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:51:36 UTC |
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| Updated at | 2021-01-04 18:49:13 UTC |
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| CannabisDB ID | CDB005746 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Naphtho[2,3-b]thiophene, dimethyl- |
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| Description | Naphtho[2,3-b]thiophene, dimethyl- or 2,3-dimethyl (2,3-b) thiophene is a dimethylated derivative of naphtho(2,3-b)thiophene. It belongs to the class of organic compounds known as naphthothiophenes. Naphthothiophenes are compounds containing a naphthalene (or a derivative) fused to thiophene. Thiophene is a heterocyclic compound with the formula C4H4S consisting of a planar five-membered ring. Naphtho[2,3-b]thiophene, dimethyl- is one of several structural isomers of dimethylnaphthothiophene wherein two methyl groups are substituted at different positions of naphthothiophene. Dimethylnaphthothiophenes are found in cannabis smoke. Naphtho[2,3-b]thiophene is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C14H12S |
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| Average Molecular Weight | 212.31 |
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| Monoisotopic Molecular Weight | 212.066 |
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| IUPAC Name | 2,3-dimethylnaphtho[2,3-b]thiophene |
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| Traditional Name | 2,3-dimethylnaphtho[2,3-b]thiophene |
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| CAS Registry Number | 110217-15-7 |
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| SMILES | CC1=C(C)C2=CC3=CC=CC=C3C=C2S1 |
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| InChI Identifier | InChI=1S/C14H12S/c1-9-10(2)15-14-8-12-6-4-3-5-11(12)7-13(9)14/h3-8H,1-2H3 |
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| InChI Key | RLOMWTGAHPLPGX-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 | 28720816 |
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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 | 12353292 |
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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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