5-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]pentanoic acid

Systemtic Name: 5-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]pentanoic acid Openeye Name: 5-[1-(p-tolylsulfanyl)-1H-isoquinolin-2-yl]pentanoic acid CAS Name: 5-[1-[(4-methylphenyl)thio]-1H-isoquinolin-2-yl]pentanoic acid IUPAC Name: 5-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]pentanoic acid Traditional Name: 5-[1-(p-tolylthio)-1H-isoquinolin-2-yl]valeric acid Formula: C21H23NO2S MolecularWeight: 353.47782

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2C3=CC=CC=C3C=CN2CCCCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2C3=CC=CC=C3C=CN2CCCCC(=O)O

InChI

InChI=1S/C21H23NO2S/c1-16-9-11-18(12-10-16)25-21-19-7-3-2-6-17(19)13-15-22(21)14-5-4-8-20(23)24/h2-3,6-7,9-13,15,21H,4-5,8,14H2,1H3,(H,23,24)