1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

• ChemBase ID: 230273
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: c1(c(nc(c2c1CCCC2)c1ccc(cc1)C)S)C#N
• Canonical SMILES: N#Cc1c(S)nc(c2c1CCCC2)c1ccc(cc1)C
• InChI: InChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
• InChIKey: WSBLVDBNRGBMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• IUPAC Traditional name: 1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• Synonyms: 3-Mercapto-1-p-tolyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile

Database IDs

• CAS Number: 129340-04-1
• MDL Number: MFCD02984094
• PubChem SID: 164286183
• PubChem CID: 920402

CALCULATED PROPERTIES

• Acid pKa: 7.8184605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2960825
• LogD (pH = 7.4): 5.163888
• Log P: 5.2980857
• Molar Refractivity: 85.2336 cm^3
• Polarizability: 33.58314 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.262

Product Information

• Purity: 95%