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

• ChemBase ID: 230270
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: c1(c(nc(c2c1CCCC2)c1ccc(cc1)Cl)S)C#N
• Canonical SMILES: N#Cc1c(S)nc(c2c1CCCC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN2S/c17-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(9-18)16(20)19-15/h5-8H,1-4H2,(H,19,20)
• InChIKey: XLSVRZLHGBJWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• Synonyms: 1-(4-Chloro-phenyl)-3-mercapto-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD02983100
• PubChem SID: 164286180
• PubChem CID: 2645774

CALCULATED PROPERTIES

• Acid pKa: 7.3532996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.382891
• LogD (pH = 7.4): 5.081457
• Log P: 5.388709
• Molar Refractivity: 84.9972 cm^3
• Polarizability: 33.628128 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.481

Product Information

• Purity: 95%