1-(2-hydroxyethylsulfanyl)isoquinoline-3-carboxylic acid

Systemtic Name: 1-(2-hydroxyethylsulfanyl)isoquinoline-3-carboxylic acid Openeye Name: 1-(2-hydroxyethylsulfanyl)isoquinoline-3-carboxylic acid CAS Name: 1-(2-hydroxyethylthio)-3-isoquinolinecarboxylic acid IUPAC Name: 1-(2-hydroxyethylsulfanyl)isoquinoline-3-carboxylic acid Traditional Name: 1-(2-hydroxyethylthio)isoquinoline-3-carboxylic acid Formula: C12H11NO3S MolecularWeight: 249.28564

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(N=C2SCCO)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=C(N=C2SCCO)C(=O)O

InChI

InChI=1S/C12H11NO3S/c14-5-6-17-11-9-4-2-1-3-8(9)7-10(13-11)12(15)16/h1-4,7,14H,5-6H2,(H,15,16)