4,6-dimethoxypyrimidine-2-thiol

• ChemBase ID: 28679
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(cc(n1)OC)OC)S
• Canonical SMILES: COc1cc(OC)nc(n1)S
• InChI: InChI=1S/C6H8N2O2S/c1-9-4-3-5(10-2)8-6(11)7-4/h3H,1-2H3,(H,7,8,11)
• InChIKey: PCVRHOZHSQQRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidine-2-thiol
• IUPAC Traditional name: 4,6-dimethoxypyrimidine-2-thiol
• Synonyms: 4,6-Dimethoxy-2-mercaptopyrimidine

Database IDs

• CAS Number: 57235-35-5
• MDL Number: MFCD00672150
• PubChem SID: 160991986
• PubChem CID: 10313510

CALCULATED PROPERTIES

• Acid pKa: 8.777198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6950285
• LogD (pH = 7.4): 1.6781331
• Log P: 1.6953012
• Molar Refractivity: 44.2315 cm^3
• Polarizability: 16.702717 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%