(3,3-dimethyl-2-oxidanylidene-butyl) 2-[(3-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[(3-cyanophenyl)methylsulfanyl]benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[(3-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(3-cyanophenyl)methylthio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[(3-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(3-cyanobenzyl)thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H21NO3S MolecularWeight: 367.46134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC2=CC=CC(=C2)C#N

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC2=CC=CC(=C2)C#N

InChI

InChI=1S/C21H21NO3S/c1-21(2,3)19(23)13-25-20(24)17-9-4-5-10-18(17)26-14-16-8-6-7-15(11-16)12-22/h4-11H,13-14H2,1-3H3