(3,3-dimethyl-2-oxidanylidene-butyl) 2-[(5-cyano-2-fluoranyl-phenyl)methylsulfanyl]benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[(5-cyano-2-fluoranyl-phenyl)methylsulfanyl]benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[(5-cyano-2-fluoro-phenyl)methylsulfanyl]benzoate CAS Name: 2-[(5-cyano-2-fluorophenyl)methylthio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(5-cyano-2-fluoro-benzyl)thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H20FNO3S MolecularWeight: 385.451803

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20FNO3S/c1-21(2,3)19(24)12-26-20(25)16-6-4-5-7-18(16)27-13-15-10-14(11-23)8-9-17(15)22/h4-10H,12-13H2,1-3H3