[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-methylbenzoate

Systemtic Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-methylbenzoate Openeye Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [5,5-dimethyl-2-[(2-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [3-keto-5,5-dimethyl-2-[(2-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C22H21NO5S MolecularWeight: 411.47084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2=C(C(=O)CC(C2)(C)C)SC3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C(=O)CC(C2)(C)C)SC3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C22H21NO5S/c1-14-8-10-15(11-9-14)21(25)28-18-13-22(2,3)12-17(24)20(18)29-19-7-5-4-6-16(19)23(26)27/h4-11H,12-13H2,1-3H3