[(1R)-1-cyanoethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [(1R)-1-cyanoethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [(1R)-1-cyanoethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [(1R)-1-cyanoethyl] ester IUPAC Name: [(1R)-1-cyanoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [(1R)-1-cyanoethyl] ester Formula: C15H18N2O4S MolecularWeight: 322.37942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](C#N)OC(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C15H18N2O4S/c1-10(2)6-7-22-14-5-4-12(8-13(14)17(19)20)15(18)21-11(3)9-16/h4-5,8,10-11H,6-7H2,1-3H3/t11-/m1/s1