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

• ChemBase ID: 252140
• Molecular Formular: C6H4N2S2
• Molecular Mass: 168.23936
• Monoisotopic Mass: 167.98159014
• SMILES: c12c(ncnc2ccs1)S
• Canonical SMILES: Sc1ncnc2c1scc2
• InChI: InChI=1S/C6H4N2S2/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
• InChIKey: OANSZKHFTKDZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16229-24-6
• MDL Number: MFCD08444219
• PubChem SID: 164308050
• PubChem CID: 9167247

CALCULATED PROPERTIES

• Acid pKa: 7.3603616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9935491
• LogD (pH = 7.4): 1.695449
• Log P: 1.9992753
• Molar Refractivity: 44.0137 cm^3
• Polarizability: 17.779587 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%