6-(4-fluorophenyl)thieno[3,2-d]pyrimidine-4-thiol

• ChemBase ID: 98841
• Molecular Formular: C12H7FN2S2
• Molecular Mass: 262.3257832
• Monoisotopic Mass: 262.00346845
• SMILES: s1c2c(ncnc2S)cc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2c(s1)c(S)ncn2
• InChI: InChI=1S/C12H7FN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
• InChIKey: ZCBLSGFAEUWPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)thieno[3,2-d]pyrimidine-4-thiol
• IUPAC Traditional name: 6-(4-fluorophenyl)thieno[3,2-d]pyrimidine-4-thiol
• Synonyms: 6-(4-Fluorophenyl)thieno[3,2-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD06342802
• PubChem SID: 162105239
• PubChem CID: 2081055

CALCULATED PROPERTIES

• Acid pKa: 7.364367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.780235
• LogD (pH = 7.4): 3.4840143
• Log P: 3.7859087
• Molar Refractivity: 69.1504 cm^3
• Polarizability: 28.38559 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.348

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%