3-cyanopropyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: 3-cyanopropyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: 3-cyanopropyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid 3-cyanopropyl ester IUPAC Name: 3-cyanopropyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid 3-cyanopropyl ester Formula: C12H12N2O4S MolecularWeight: 280.29968

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCCCC#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C12H12N2O4S/c1-19-11-5-4-9(8-10(11)14(16)17)12(15)18-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3