(4-methylsulfanylphenyl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: (4-methylsulfanylphenyl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: (4-methylsulfanylphenyl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [4-(methylthio)benzyl] ester Formula: C19H20N2O4S MolecularWeight: 372.4381

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O4S/c1-26-16-7-4-14(5-8-16)13-25-19(22)15-6-9-17(18(12-15)21(23)24)20-10-2-3-11-20/h4-9,12H,2-3,10-11,13H2,1H3