3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-ethyl]benzoic acid

Systemtic Name: 3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-ethyl]benzoic acid Openeye Name: 3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-(p-tolylsulfanyl)ethyl]benzoic acid CAS Name: 3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)thio]ethyl]benzoic acid IUPAC Name: 3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylethyl]benzoic acid Traditional Name: 3-[2-cyano-2-(3,4-dimethoxyphenyl)-2-(p-tolylthio)ethyl]benzoic acid Formula: C25H23NO4S MolecularWeight: 433.51942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC(CC2=CC=CC(=C2)C(=O)O)(C#N)C3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)SC(CC2=CC=CC(=C2)C(=O)O)(C#N)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C25H23NO4S/c1-17-7-10-21(11-8-17)31-25(16-26,15-18-5-4-6-19(13-18)24(27)28)20-9-12-22(29-2)23(14-20)30-3/h4-14H,15H2,1-3H3,(H,27,28)