cinnoline-4-thiol

• ChemBase ID: 250644
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: n1nc2c(c(c1)S)cccc2
• Canonical SMILES: Sc1cnnc2c1cccc2
• InChI: InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChIKey: AAFXYAXUEFJBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cinnoline-4-thiol
• IUPAC Traditional name: cinnoline-4-thiol
• Synonyms: cinnoline-4-thiol

Database IDs

• CAS Number: 875-67-2
• MDL Number: MFCD07366461
• PubChem SID: 164306554
• PubChem CID: 3003749

CALCULATED PROPERTIES

• Acid pKa: 5.897288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1042073
• LogD (pH = 7.4): 0.069180354
• Log P: 1.2443377
• Molar Refractivity: 47.8524 cm^3
• Polarizability: 19.145998 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%