2,6-dimethylpyrimidine-4-thiol

• ChemBase ID: 256243
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: n1c(cc(nc1C)C)S
• Canonical SMILES: Cc1cc(S)nc(n1)C
• InChI: InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: GYKVPGKWYHTMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyrimidine-4-thiol
• IUPAC Traditional name: 2,6-dimethylpyrimidine-4-thiol
• Synonyms: 2,6-dimethylpyrimidine-4-thiol

Database IDs

• MDL Number: MFCD00600574
• PubChem SID: 164312153
• PubChem CID: 4410552

CALCULATED PROPERTIES

• Acid pKa: 7.503264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4547921
• LogD (pH = 7.4): 1.2191948
• Log P: 1.4596363
• Molar Refractivity: 40.2615 cm^3
• Polarizability: 15.122167 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%