4-propoxypyrimidine-2-thiol

• ChemBase ID: 59051
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1nc(nc(c1)OCCC)S
• Canonical SMILES: CCCOc1ccnc(n1)S
• InChI: InChI=1S/C7H10N2OS/c1-2-5-10-6-3-4-8-7(11)9-6/h3-4H,2,5H2,1H3,(H,8,9,11)
• InChIKey: IIGQWYZJALFTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxypyrimidine-2-thiol
• IUPAC Traditional name: 4-propoxypyrimidine-2-thiol
• Synonyms: 4-Propoxypyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00071712
• PubChem SID: 162063814
• PubChem CID: 4119038

CALCULATED PROPERTIES

• Acid pKa: 9.139232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1376414
• LogD (pH = 7.4): 2.130295
• Log P: 2.1378453
• Molar Refractivity: 46.7274 cm^3
• Polarizability: 17.821962 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false