[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O5S/c1-12(16(20)18-9-5-3-4-6-10-18)24-17(21)13-7-8-15(25-2)14(11-13)19(22)23/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m0/s1