6-phenylpyrimidine-4-thiol

• ChemBase ID: 114427
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: c1c(ncnc1S)c1ccccc1
• Canonical SMILES: Sc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2S/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
• InChIKey: SPLYFJBPBALION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyrimidine-4-thiol
• IUPAC Traditional name: 6-phenylpyrimidine-4-thiol
• Synonyms: 6-phenylpyrimidine-4-thiol

Database IDs

• MDL Number: MFCD09262208
• PubChem SID: 162099764
• PubChem CID: 9122962

CALCULATED PROPERTIES

• Acid pKa: 7.8100405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7684257
• LogD (pH = 7.4): 2.6340566
• Log P: 2.7704759
• Molar Refractivity: 55.8098 cm^3
• Polarizability: 22.606588 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.382

Product Information

• Purity: 95+%