3-(pyridin-4-ylmethylsulfanyl)benzoic acid

Systemtic Name: 3-(pyridin-4-ylmethylsulfanyl)benzoic acid Openeye Name: 3-(4-pyridylmethylsulfanyl)benzoic acid CAS Name: 3-(pyridin-4-ylmethylthio)benzoic acid IUPAC Name: 3-(pyridin-4-ylmethylsulfanyl)benzoic acid Traditional Name: 3-(4-pyridylmethylthio)benzoic acid Formula: C13H11NO2S MolecularWeight: 245.29694

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)SCC2=CC=NC=C2)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)SCC2=CC=NC=C2)C(=O)O

InChI

InChI=1S/C13H11NO2S/c15-13(16)11-2-1-3-12(8-11)17-9-10-4-6-14-7-5-10/h1-8H,9H2,(H,15,16)