1-(phenylmethylsulfanyl)isoquinoline-3-carboxylic acid

Systemtic Name: 1-(phenylmethylsulfanyl)isoquinoline-3-carboxylic acid Openeye Name: 1-benzylsulfanylisoquinoline-3-carboxylic acid CAS Name: 1-(phenylmethylthio)-3-isoquinolinecarboxylic acid IUPAC Name: 1-benzylsulfanylisoquinoline-3-carboxylic acid Traditional Name: 1-(benzylthio)isoquinoline-3-carboxylic acid Formula: C17H13NO2S MolecularWeight: 295.35562

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC(=CC3=CC=CC=C32)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC(=CC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C17H13NO2S/c19-17(20)15-10-13-8-4-5-9-14(13)16(18-15)21-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)