4-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzoic acid

Systemtic Name: 4-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzoic acid Openeye Name: 4-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzoic acid CAS Name: 4-[[2-(1-imidazolyl)-1-(2,4,6-trimethylphenyl)ethyl]thio]benzoic acid IUPAC Name: 4-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzoic acid Traditional Name: 4-[(2-imidazol-1-yl-1-mesityl-ethyl)thio]benzoic acid Formula: C21H22N2O2S MolecularWeight: 366.47658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C(CN2C=CN=C2)SC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C(CN2C=CN=C2)SC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C21H22N2O2S/c1-14-10-15(2)20(16(3)11-14)19(12-23-9-8-22-13-23)26-18-6-4-17(5-7-18)21(24)25/h4-11,13,19H,12H2,1-3H3,(H,24,25)