5-methoxypyrimidine-4-thiol

• ChemBase ID: 117157
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: c1(c(OC)cncn1)S
• Canonical SMILES: COc1cncnc1S
• InChI: InChI=1S/C5H6N2OS/c1-8-4-2-6-3-7-5(4)9/h2-3H,1H3,(H,6,7,9)
• InChIKey: PBMXZGRCBYKQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine-4-thiol
• IUPAC Traditional name: 5-methoxypyrimidine-4-thiol
• Synonyms: 5-methoxypyrimidine-4-thiol

Database IDs

• MDL Number: MFCD00094436
• PubChem SID: 162101917
• PubChem CID: 45080328

CALCULATED PROPERTIES

• Acid pKa: 6.902513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5635052
• LogD (pH = 7.4): 0.010680185
• Log P: 0.5797289
• Molar Refractivity: 37.5088 cm^3
• Polarizability: 14.142125 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.377

Product Information

• Purity: 95+%