2-[[3-(cyanomethyl)phenyl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[3-(cyanomethyl)phenyl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[3-(cyanomethyl)phenyl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[3-(cyanomethyl)phenyl]thio]methyl]benzoic acid IUPAC Name: 2-[[3-(cyanomethyl)phenyl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[3-(cyanomethyl)phenyl]thio]methyl]benzoic acid Formula: C16H13NO2S MolecularWeight: 283.34492

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CSC2=CC=CC(=C2)CC#N)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)CSC2=CC=CC(=C2)CC#N)C(=O)O

InChI

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