2,4-dimethyl-6-sulfanylpyrimidine-5-carbonitrile

• ChemBase ID: 253569
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1(c(nc(nc1C)C)S)C#N
• Canonical SMILES: N#Cc1c(C)nc(nc1S)C
• InChI: InChI=1S/C7H7N3S/c1-4-6(3-8)7(11)10-5(2)9-4/h1-2H3,(H,9,10,11)
• InChIKey: YAXNUNPVFSHBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-sulfanylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dimethyl-6-sulfanylpyrimidine-5-carbonitrile
• Synonyms: 4-mercapto-2,6-dimethylpyrimidine-5-carbonitrile

Database IDs

• CAS Number: 13996-06-0
• MDL Number: MFCD09040592
• PubChem SID: 164309479
• PubChem CID: 16227908

CALCULATED PROPERTIES

• Acid pKa: 6.826456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2939664
• LogD (pH = 7.4): 0.69134384
• Log P: 1.3132496
• Molar Refractivity: 45.9831 cm^3
• Polarizability: 16.971636 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.2

Product Information

• Purity: 95%