2-ethyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile

• ChemBase ID: 254498
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c(nc(nc1C)CC)S)C#N
• Canonical SMILES: CCc1nc(C)c(c(n1)S)C#N
• InChI: InChI=1S/C8H9N3S/c1-3-7-10-5(2)6(4-9)8(12)11-7/h3H2,1-2H3,(H,10,11,12)
• InChIKey: GKZBRAZJUTVSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-ethyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile
• Synonyms: 2-ethyl-4-mercapto-6-methylpyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD09863277
• PubChem SID: 164310408
• PubChem CID: 25536082

CALCULATED PROPERTIES

• Acid pKa: 6.9773293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9485006
• LogD (pH = 7.4): 1.4394753
• Log P: 1.9622195
• Molar Refractivity: 50.61 cm^3
• Polarizability: 18.80867 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%