Basic information
- Standard SMILES
CSc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.O=C(O)/C=C/C(=O)O- InChIKey
CEGYEDDABPLYLS-WLHGVMLRSA-N- Molecular formula
- C19H17ClN2O5S
- Average molar mass
- 420.9 g/mol
Names & identifiers
- Preferred name
- 4-Chloro-2-(3-aminomethyl-2-methysulfanyl-phenoxy)-benzonitrile fumarate
- IUPAC
- 2-[3-(aminomethyl)-2-methylsulfanylphenoxy]-4-chlorobenzonitrile;(E)-but-2-enedioic acid
Names & synonyms
SCHEMBL5383207CEGYEDDABPLYLS-WLHGVMLRSA-N4-Chloro-2-(3-aminomethyl-2-methysulfanyl-phenoxy)-benzonitrile fumarate
Database identifiers
- PubChem CID
- 69423376
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 478
Related reactions
2 records
Compound notes
Loading…