2-(ethylsulfanyl)-4,6-dimethylpyrimidine

• ChemBase ID: 122260
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c1(nc(cc(n1)C)C)SCC
• Canonical SMILES: CCSc1nc(C)cc(n1)C
• InChI: InChI=1S/C8H12N2S/c1-4-11-8-9-6(2)5-7(3)10-8/h5H,4H2,1-3H3
• InChIKey: BYFBBMJFLZJTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-(ethylsulfanyl)-4,6-dimethylpyrimidine
• Synonyms: 2-(ethylthio)-4,6-dimethylpyrimidine

Database IDs

• PubChem SID: 162216613
• PubChem CID: 4737970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8676132
• LogD (pH = 7.4): 1.872447
• Log P: 1.872509
• Molar Refractivity: 49.408 cm^3
• Polarizability: 18.823513 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true