[2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester Formula: C18H21N3O5S MolecularWeight: 391.44144

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-])C2(CCCCC2)C#N

Isomeric SMILES

CN(C(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-])C2(CCCCC2)C#N

InChI

InChI=1S/C18H21N3O5S/c1-20(18(12-19)8-4-3-5-9-18)16(22)11-26-17(23)13-6-7-15(27-2)14(10-13)21(24)25/h6-7,10H,3-5,8-9,11H2,1-2H3