3-(cyanomethyl)-4-(phenylmethyl)-2-sulfanyl-benzoic acid

Systemtic Name: 3-(cyanomethyl)-4-(phenylmethyl)-2-sulfanyl-benzoic acid Openeye Name: 4-benzyl-3-(cyanomethyl)-2-sulfanyl-benzoic acid CAS Name: 3-(cyanomethyl)-2-mercapto-4-(phenylmethyl)benzoic acid IUPAC Name: 4-benzyl-3-(cyanomethyl)-2-sulfanylbenzoic acid Traditional Name: 4-benzyl-3-(cyanomethyl)-2-mercapto-benzoic acid Formula: C16H13NO2S MolecularWeight: 283.34492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(C(=C(C=C2)C(=O)O)S)CC#N

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C(=C(C=C2)C(=O)O)S)CC#N

InChI

InChI=1S/C16H13NO2S/c17-9-8-13-12(10-11-4-2-1-3-5-11)6-7-14(15(13)20)16(18)19/h1-7,20H,8,10H2,(H,18,19)