2-tert-butyl-4-[2-(4-methylphenyl)sulfanylphenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one

Systemtic Name: 2-tert-butyl-4-[2-(4-methylphenyl)sulfanylphenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one Openeye Name: 2-tert-butyl-4-[2-(p-tolylsulfanyl)phenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one CAS Name: 2-tert-butyl-4-[2-[(4-methylphenyl)thio]phenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one IUPAC Name: 2-tert-butyl-4-[2-(4-methylphenyl)sulfanylphenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one Traditional Name: 2-tert-butyl-4-[2-(p-tolylthio)phenyl]-1,4,5,6,7,8-hexahydroisoquinolin-3-one Formula: C26H31NOS MolecularWeight: 405.59544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC=CC=C2C3C4=C(CCCC4)CN(C3=O)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2C3C4=C(CCCC4)CN(C3=O)C(C)(C)C

InChI

InChI=1S/C26H31NOS/c1-18-13-15-20(16-14-18)29-23-12-8-7-11-22(23)24-21-10-6-5-9-19(21)17-27(25(24)28)26(2,3)4/h7-8,11-16,24H,5-6,9-10,17H2,1-4H3