Basic information
- Standard SMILES
COc1ccc(C(=S)SC(C#N)c2ccccc2)cc1- InChIKey
KVELZDVVKUDIJX-UHFFFAOYSA-N- Molecular formula
- C16H13NOS2
- Average molar mass
- 299.4 g/mol
Names & identifiers
- Preferred name
- alpha-Cyanobenzyl 4-methoxydithiobenzoate
- IUPAC
- [cyano(phenyl)methyl] 4-methoxybenzenecarbodithioate
Names & synonyms
SCHEMBL4799974KVELZDVVKUDIJX-UHFFFAOYSA-Nalpha-cyanobenzyl 4-methoxydithiobenzoate
Database identifiers
- PubChem CID
- 58856299
- Nikkaji
- J2.163.071C
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 362
Related reactions
2 records
Compound notes
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