4-(isoquinolin-1-ylsulfanylmethyl)benzoic acid

Systemtic Name: 4-(isoquinolin-1-ylsulfanylmethyl)benzoic acid Openeye Name: 4-(1-isoquinolylsulfanylmethyl)benzoic acid CAS Name: 4-[(1-isoquinolinylthio)methyl]benzoic acid IUPAC Name: 4-(isoquinolin-1-ylsulfanylmethyl)benzoic acid Traditional Name: 4-[(1-isoquinolylthio)methyl]benzoic acid Formula: C17H13NO2S MolecularWeight: 295.35562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CN=C2SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CN=C2SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C17H13NO2S/c19-17(20)14-7-5-12(6-8-14)11-21-16-15-4-2-1-3-13(15)9-10-18-16/h1-10H,11H2,(H,19,20)