cyanomethyl 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: cyanomethyl 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: cyanomethyl 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid cyanomethyl ester IUPAC Name: cyanomethyl 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid cyanomethyl ester Formula: C14H16N2O4S MolecularWeight: 308.35284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H16N2O4S/c1-10(2)5-8-21-13-4-3-11(9-12(13)16(18)19)14(17)20-7-6-15/h3-4,9-10H,5,7-8H2,1-2H3