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

Systemtic Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoate Openeye Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoate CAS Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoate IUPAC Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoate Traditional Name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoate Formula: C19H18NO2S- MolecularWeight: 324.41672

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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)/p-1