2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid

Systemtic Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid Openeye Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid CAS Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoic acid IUPAC Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid Traditional Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoic acid Formula: C19H19NO2S MolecularWeight: 325.42466

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC=CC=C2C(=N1)CSC3=CC=CC=C3C(=O)O)C

Isomeric SMILES

CC1(CC2=CC=CC=C2C(=N1)CSC3=CC=CC=C3C(=O)O)C

InChI

InChI=1S/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)