3-isoquinolin-1-yl-2-methyl-2-sulfanyl-propanoic acid

Systemtic Name: 3-isoquinolin-1-yl-2-methyl-2-sulfanyl-propanoic acid Openeye Name: 3-(1-isoquinolyl)-2-methyl-2-sulfanyl-propanoic acid CAS Name: 3-(1-isoquinolinyl)-2-mercapto-2-methylpropanoic acid IUPAC Name: 3-isoquinolin-1-yl-2-methyl-2-sulfanylpropanoic acid Traditional Name: 3-(1-isoquinolyl)-2-mercapto-2-methyl-propionic acid Formula: C13H13NO2S MolecularWeight: 247.31282

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=NC=CC2=CC=CC=C21)(C(=O)O)S

Isomeric SMILES

CC(CC1=NC=CC2=CC=CC=C21)(C(=O)O)S

InChI

InChI=1S/C13H13NO2S/c1-13(17,12(15)16)8-11-10-5-3-2-4-9(10)6-7-14-11/h2-7,17H,8H2,1H3,(H,15,16)