4-chloro-6-methanesulfinylpyrimidine

• ChemBase ID: 798830
• Molecular Formular: C5H5ClN2OS
• Molecular Mass: 176.624
• Monoisotopic Mass: 175.98111147
• SMILES: c1c(ncnc1S(=O)C)Cl
• Canonical SMILES: CS(=O)c1cc(Cl)ncn1
• InChI: InChI=1S/C5H5ClN2OS/c1-10(9)5-2-4(6)7-3-8-5/h2-3H,1H3
• InChIKey: QDRURMWVYNFDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methanesulfinylpyrimidine
• IUPAC Traditional name: 4-chloro-6-methanesulfinylpyrimidine
• Synonyms: 4-chloro-6-(methylsulfinyl)pyrimidine

Database IDs

• CAS Number: 89283-46-5

CALCULATED PROPERTIES

• Acid pKa: 18.996492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20182946
• LogD (pH = 7.4): 0.20182948
• Log P: 0.20182948
• Molar Refractivity: 43.2635 cm^3
• Polarizability: 16.01261 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%