4-(chloromethyl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 803753
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: c1c(nc(nc1)SC)CCl
• Canonical SMILES: CSc1nccc(n1)CCl
• InChI: InChI=1S/C6H7ClN2S/c1-10-6-8-3-2-5(4-7)9-6/h2-3H,4H2,1H3
• InChIKey: LGQWXVFWJYLQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 2-METHYLSULFANYL-4-CHLOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 944902-34-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0254097
• LogD (pH = 7.4): 2.0254521
• Log P: 2.0254526
• Molar Refractivity: 44.7719 cm^3
• Polarizability: 17.138454 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%