Basic information
- Standard SMILES
COc1cc(C(=O)c2ccccc2)c(N)c(C(C#N)SC)c1- InChIKey
ZSUWWHSGYISDNE-UHFFFAOYSA-N- Molecular formula
- C17H16N2O2S
- Average molar mass
- 312.4 g/mol
Names & identifiers
- Preferred name
- 2-Amino-3-benzoyl-5-methoxy-alpha-(methylthio)benzeneacetonitrile
- IUPAC
- 2-(2-amino-3-benzoyl-5-methoxyphenyl)-2-methylsulfanylacetonitrile
Names & synonyms
SCHEMBL10396465ZSUWWHSGYISDNE-UHFFFAOYSA-N2-Amino-3-benzoyl-5-methoxy-alpha-(methylthio)benzeneacetonitrile
Database identifiers
- PubChem CID
- 19867752
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 428
Related reactions
2 records
Compound notes
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