Basic information
- Standard SMILES
COC(=O)c1c(N=C=S)sc2c1CCCC2- InChIKey
JKVSSDPOTCLFKE-UHFFFAOYSA-N- Molecular formula
- C11H11NO2S2
- Average molar mass
- 253.3 g/mol
- Monoisotopic mass
- 253.02312094
Names & identifiers
- Preferred name
- Methyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- methyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Names & synonyms
methyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate588694-54-6MFCD03944540SCHEMBL3641595JKVSSDPOTCLFKE-UHFFFAOYSA-NALBB-003072BBL016949Methyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateSTK437179AKOS000309940VS-05714DB-351875
Show more names
ST50843371H22519methyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylatemethyl 4,5,6,7-tetrahydro-2-isothiocyanatobenzo[b]thiophene-3-carboxylate
Database identifiers
- PubChem CID
- 4512760
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Related reactions
1 records
Compound notes
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