2-chloro-4-(methylsulfanyl)pyrimidine

• ChemBase ID: 64253
• Molecular Formular: C5H5ClN2S
• Molecular Mass: 160.6246
• Monoisotopic Mass: 159.98619685
• SMILES: n1c(nccc1SC)Cl
• Canonical SMILES: CSc1ccnc(n1)Cl
• InChI: InChI=1S/C5H5ClN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: VAATWVRXPRDPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(methylsulfanyl)pyrimidine
• Synonyms: 2-Chloro-4-(methylsulphanyl)pyrimidine; 2-Chloro-4-(methylsulphonyl)-1,3-diazine; 2-Chloro-4-(methylthio)pyrimidine; 2-Chloro-4-methylthiopyrimidine

Database IDs

• CAS Number: 49844-93-1
• MDL Number: MFCD09265490
• PubChem SID: 162029992
• PubChem CID: 16427148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1809602
• LogD (pH = 7.4): 2.1809604
• Log P: 2.1809604
• Molar Refractivity: 41.2933 cm^3
• Polarizability: 15.467902 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%