HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 4635987Generated: November 2, 2026
Methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
https://huagongshe.com/en/chemical/4635987
Identifiers & Physical Properties
| Molecular formula | C12H13NO2S2 |
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| Average molar mass | 267.4 g/mol |
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| Monoisotopic mass | 267.038771 g/mol |
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| SMILES | COC(=O)c1c(N=C=S)sc2c1CCC(C)C2 |
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| InChIKey | HMLSGWSAVOKQNI-UHFFFAOYSA-N |
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| PubChem CID | 4635987 |
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Chemical & Physical Properties
| XLogP | 4.9 |
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| Topological polar surface area | 99 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 5 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 17 |
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| Formal charge | 0 |
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| Complexity | 354 |
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