5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-cyclohexane-1,3-dione

Systemtic Name: 5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-cyclohexane-1,3-dione Openeye Name: 5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-cyclohexane-1,3-dione CAS Name: 5,5-dimethyl-2-[(2-nitrophenyl)thio]cyclohexane-1,3-dione IUPAC Name: 5,5-dimethyl-2-(2-nitrophenyl)sulfanylcyclohexane-1,3-dione Traditional Name: 5,5-dimethyl-2-[(2-nitrophenyl)thio]cyclohexane-1,3-quinone Formula: C14H15NO4S MolecularWeight: 293.3382

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(C(=O)C1)SC2=CC=CC=C2[N+](=O)[O-])C

Isomeric SMILES

CC1(CC(=O)C(C(=O)C1)SC2=CC=CC=C2[N+](=O)[O-])C

InChI

InChI=1S/C14H15NO4S/c1-14(2)7-10(16)13(11(17)8-14)20-12-6-4-3-5-9(12)15(18)19/h3-6,13H,7-8H2,1-2H3