3-(3,4-dimethylphenyl)-2-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 3-(3,4-dimethylphenyl)-2-(phenylmethylsulfanyl)propanoic acid Openeye Name: 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid CAS Name: 3-(3,4-dimethylphenyl)-2-(phenylmethylthio)propanoic acid IUPAC Name: 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid Traditional Name: 2-(benzylthio)-3-(3,4-dimethylphenyl)propionic acid Formula: C18H20O2S MolecularWeight: 300.4152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC(C(=O)O)SCC2=CC=CC=C2)C

Isomeric SMILES

CC1=C(C=C(C=C1)CC(C(=O)O)SCC2=CC=CC=C2)C

InChI

InChI=1S/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)