4-chloro-6-(methylsulfanyl)pyrimidine

• ChemBase ID: 64323
• Molecular Formular: C5H5ClN2S
• Molecular Mass: 160.6246
• Monoisotopic Mass: 159.98619685
• SMILES: n1c(cc(nc1)Cl)SC
• Canonical SMILES: CSc1cc(Cl)ncn1
• InChI: InChI=1S/C5H5ClN2S/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
• InChIKey: BMQSAIGMUNXTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methylsulfanyl)pyrimidine
• Synonyms: 4-Chloro-6-(methylthio)pyrimidine; 4-Chloro-6-methylthiopyrimidine

Database IDs

• CAS Number: 89283-48-7
• MDL Number: MFCD09870036
• PubChem SID: 162030062
• PubChem CID: 21813077

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0966024
• LogD (pH = 7.4): 2.0966315
• Log P: 2.096632
• Molar Refractivity: 41.6608 cm^3
• Polarizability: 15.408222 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%