[2-[(4-methylcyclohexyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(4-methylcyclohexyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(4-methylcyclohexyl)amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[(4-methylcyclohexyl)amino]ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1CCC(CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O5S/c1-11-3-6-13(7-4-11)18-16(20)10-24-17(21)12-5-8-15(25-2)14(9-12)19(22)23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,18,20)