Basic information
- Standard SMILES
COC(=O)c1cnc(Cl)c(N=C=S)c1- InChIKey
WJUUMRCFNOJUJU-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2O2S
- Average molar mass
- 228.66 g/mol
Names & identifiers
- Preferred name
- Methyl 6-chloro-5-isothiocyanatonicotinate
- IUPAC
- methyl 6-chloro-5-isothiocyanatopyridine-3-carboxylate
Names & synonyms
SCHEMBL2343323WJUUMRCFNOJUJU-UHFFFAOYSA-Nmethyl 6-chloro-5-isothiocyanatonicotinate
Database identifiers
- PubChem CID
- 86639699
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 268
Related reactions
2 records
Compound notes
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