2,4-dichloro-5-[(ethylsulfanyl)methyl]pyrimidine

• ChemBase ID: 800301
• Molecular Formular: C7H8Cl2N2S
• Molecular Mass: 223.12282
• Monoisotopic Mass: 221.97852463
• SMILES: c1(c(nc(nc1)Cl)Cl)CSCC
• Canonical SMILES: CCSCc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2S/c1-2-12-4-5-3-10-7(9)11-6(5)8/h3H,2,4H2,1H3
• InChIKey: LVMRWJLPIBPOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(ethylsulfanyl)methyl]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-[(ethylsulfanyl)methyl]pyrimidine
• Synonyms: 2,4-Dichloro-5-ethylsulfanylmethyl-pyrimidine

Database IDs

• CAS Number: 108141-35-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9065664
• LogD (pH = 7.4): 2.9065664
• Log P: 2.9065664
• Molar Refractivity: 56.3803 cm^3
• Polarizability: 21.12213 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%