1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

• ChemBase ID: 230274
• Molecular Formular: C18H18N2S
• Molecular Mass: 294.41392
• Monoisotopic Mass: 294.11906959
• SMILES: c1(c(nc(c2c1CCCC2)CCc1ccccc1)S)C#N
• Canonical SMILES: N#Cc1c(S)nc(c2c1CCCC2)CCc1ccccc1
• InChI: InChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
• InChIKey: OEEZBYIVAMHSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• IUPAC Traditional name: 1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• Synonyms: 3-Mercapto-1-phenethyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD02982861
• PubChem SID: 164286184
• PubChem CID: 942264

CALCULATED PROPERTIES

• Acid pKa: 7.768179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.159619
• LogD (pH = 7.4): 5.0139427
• Log P: 5.161867
• Molar Refractivity: 89.3426 cm^3
• Polarizability: 33.94883 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 5.111

Product Information

• Purity: 95%