S-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl] 4-chloranylbenzenecarbothioate

Systemtic Name: S-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl] 4-chloranylbenzenecarbothioate Openeye Name: S-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl] 4-chlorobenzenecarbothioate CAS Name: 4-chlorobenzenecarbothioic acid S-[2-(1-imidazolyl)-1-(2,4,6-trimethylphenyl)ethyl] ester IUPAC Name: S-[2-imidazol-1-yl-1-(2,4,6-trimethylphenyl)ethyl] 4-chlorobenzenecarbothioate Traditional Name: 4-chlorothiobenzoic acid S-(2-imidazol-1-yl-1-mesityl-ethyl) ester Formula: C21H21ClN2OS MolecularWeight: 384.92224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN2OS/c1-14-10-15(2)20(16(3)11-14)19(12-24-9-8-23-13-24)26-21(25)17-4-6-18(22)7-5-17/h4-11,13,19H,12H2,1-3H3