3-nitro-4-(pyridin-3-ylmethylsulfanyl)benzoic acid

Systemtic Name: 3-nitro-4-(pyridin-3-ylmethylsulfanyl)benzoic acid Openeye Name: 3-nitro-4-(3-pyridylmethylsulfanyl)benzoic acid CAS Name: 3-nitro-4-(3-pyridinylmethylthio)benzoic acid IUPAC Name: 3-nitro-4-(pyridin-3-ylmethylsulfanyl)benzoic acid Traditional Name: 3-nitro-4-(3-pyridylmethylthio)benzoic acid Formula: C13H10N2O4S MolecularWeight: 290.2945

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)CSC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CN=C1)CSC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H10N2O4S/c16-13(17)10-3-4-12(11(6-10)15(18)19)20-8-9-2-1-5-14-7-9/h1-7H,8H2,(H,16,17)