thieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 122337
• Molecular Formular: C6H4N2S2
• Molecular Mass: 168.23936
• Monoisotopic Mass: 167.98159014
• SMILES: c12c(ncnc1S)scc2
• Canonical SMILES: Sc1ncnc2c1ccs2
• InChI: InChI=1S/C6H4N2S2/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
• InChIKey: CJRCQIKVDNTHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: thieno[2,3-d]pyrimidine-4-thiol
• Synonyms: thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 14080-55-8
• MDL Number: MFCD03964666
• PubChem SID: 162216690
• PubChem CID: 2240043

CALCULATED PROPERTIES

• Acid pKa: 7.367952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9752599
• LogD (pH = 7.4): 1.6807156
• Log P: 1.980887
• Molar Refractivity: 44.3383 cm^3
• Polarizability: 17.120834 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%