[2-(methylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-(methylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-(methylamino)-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-(methylamino)-2-oxoethyl] ester IUPAC Name: [2-(methylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-keto-2-(methylamino)ethyl] ester Formula: C15H20N2O5S MolecularWeight: 340.3947

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC)[N+](=O)[O-]

InChI

InChI=1S/C15H20N2O5S/c1-10(2)6-7-23-13-5-4-11(8-12(13)17(20)21)15(19)22-9-14(18)16-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,18)