4-(2-chlorophenyl)pyrimidine-2-thiol

• ChemBase ID: 61006
• Molecular Formular: C10H7ClN2S
• Molecular Mass: 222.69398
• Monoisotopic Mass: 222.00184691
• SMILES: n1c(c2c(Cl)cccc2)ccnc1S
• Canonical SMILES: Sc1nccc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H7ClN2S/c11-8-4-2-1-3-7(8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
• InChIKey: ZZCFFEPWKRXMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(2-chlorophenyl)pyrimidine-2-thiol
• Synonyms: 4-(2-Chlorophenyl)pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD03407845
• PubChem SID: 162026747
• PubChem CID: 20481223

CALCULATED PROPERTIES

• Acid pKa: 9.112541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.458741
• LogD (pH = 7.4): 3.4508262
• Log P: 3.458849
• Molar Refractivity: 60.2471 cm^3
• Polarizability: 24.443296 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false