4,5-dichloro-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 63344
• Molecular Formular: C5H4Cl2N2S
• Molecular Mass: 195.06966
• Monoisotopic Mass: 193.9472245
• SMILES: n1c(SC)ncc(Cl)c1Cl
• Canonical SMILES: CSc1ncc(c(n1)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
• InChIKey: JATIYCWFOYRIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,5-dichloro-2-(methylsulfanyl)pyrimidine
• Synonyms: 4,5-Dichloro-2-(methylsulfanyl)pyrimidine

Database IDs

• CAS Number: 99469-85-9
• MDL Number: MFCD16987934
• PubChem SID: 162029083
• PubChem CID: 14270850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.784994
• LogD (pH = 7.4): 2.785005
• Log P: 2.785005
• Molar Refractivity: 46.0981 cm^3
• Polarizability: 17.417974 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

Product Information

• Purity: >95%