13-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]tridecanenitrile

Systemtic Name: 13-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]tridecanenitrile Openeye Name: 13-[1-(p-tolylsulfanyl)-1H-isoquinolin-2-yl]tridecanenitrile CAS Name: 13-[1-[(4-methylphenyl)thio]-1H-isoquinolin-2-yl]tridecanenitrile IUPAC Name: 13-[1-(4-methylphenyl)sulfanyl-1H-isoquinolin-2-yl]tridecanenitrile Traditional Name: 13-[1-(p-tolylthio)-1H-isoquinolin-2-yl]tridecanenitrile Formula: C29H38N2S MolecularWeight: 446.69042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2C3=CC=CC=C3C=CN2CCCCCCCCCCCCC#N

Isomeric SMILES

CC1=CC=C(C=C1)SC2C3=CC=CC=C3C=CN2CCCCCCCCCCCCC#N

InChI

InChI=1S/C29H38N2S/c1-25-17-19-27(20-18-25)32-29-28-16-12-11-15-26(28)21-24-31(29)23-14-10-8-6-4-2-3-5-7-9-13-22-30/h11-12,15-21,24,29H,2-10,13-14,23H2,1H3