Basic information
- Standard SMILES
COc1ccc(C(C#N)(CCCCCCl)Sc2ccc(C)cc2)cc1OC- InChIKey
NNZRCFWPULYWHI-UHFFFAOYSA-N- Molecular formula
- C22H26ClNO2S
- Average molar mass
- 404 g/mol
Names & identifiers
- Preferred name
- alpha-(5-Chloropentyl)-3,4-dimethoxy-alpha-[(4-methylphenyl)-thio]benzeneacetonitrile
- IUPAC
- 7-chloro-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
Names & synonyms
alpha-(5-Chloropentyl)-3,4-dimethoxy-alpha-[(4-methylphenyl)thio]benzeneacetonitrilealpha-(5-Chloropentyl]-3,4-dimethoxy-alpha-[(4-methylphenyl)thio]benzeneacetonitrileSCHEMBL8794462NNZRCFWPULYWHI-UHFFFAOYSA-Nalpha-(5-Chloropentyl)-3,4-dimethoxy-alpha-[(4-methylphenyl)-thio]benzeneacetonitrilealpha-(5-chloropentyl)-3,4-dimethoxy-alpha-[(4-methylphenyl)thio]-benzeneacetonitrile
Database identifiers
- PubChem CID
- 10573255
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 474
Related reactions
15 records
Compound notes
Loading…