[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-keto-ethyl] ester Formula: C18H24N2O5S MolecularWeight: 380.45856

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1C)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O5S/c1-11-5-4-6-14(12(11)2)19-17(21)10-25-18(22)13-7-8-16(26-3)15(9-13)20(23)24/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,19,21)/t11-,12+,14+/m0/s1