[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(1-cyano-1-methyl-ethyl)-methyl-amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(1-cyano-1-methyl-ethyl)-methyl-amino]-2-keto-ethyl] ester Formula: C15H17N3O5S MolecularWeight: 351.37758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H17N3O5S/c1-15(2,9-16)17(3)13(19)8-23-14(20)10-5-6-12(24-4)11(7-10)18(21)22/h5-7H,8H2,1-4H3