1,2,3,4-tetrahydroisoquinoline-1-thione

• ChemBase ID: 101866
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C1(=S)c2c(CCN1)cccc2
• Canonical SMILES: S=C1NCCc2c1cccc2
• InChI: InChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: IRXWBCKPECPALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-1-thione
• IUPAC Traditional name: 3,4-dihydro-2H-isoquinoline-1-thione
• Synonyms: 1,2,3,4-tetrahydroisoquinoline-1-thione

Database IDs

• CAS Number: 6552-60-9
• MDL Number: MFCD00126731
• PubChem SID: 162089178
• PubChem CID: 2824212

CALCULATED PROPERTIES

• Acid pKa: 12.838458
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9773202
• LogD (pH = 7.4): 1.9773189
• Log P: 1.9773203
• Molar Refractivity: 51.3336 cm^3
• Polarizability: 19.522642 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%; 97%