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

Systemtic Name: [2-(butylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(butylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(butylamino)-2-oxoethyl] ester IUPAC Name: [2-(butylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(butylamino)-2-keto-ethyl] ester Formula: C14H18N2O5S MolecularWeight: 326.36812

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18N2O5S/c1-3-4-7-15-13(17)9-21-14(18)10-5-6-12(22-2)11(8-10)16(19)20/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,17)