5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 234739
• Molecular Formular: C9H7FN2S3
• Molecular Mass: 258.3586832
• Monoisotopic Mass: 257.97553945
• SMILES: s1c(nnc1S)SCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(s1)S
• InChI: InChI=1S/C9H7FN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
• InChIKey: FAGPHTLDGPJDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(4-fluorobenzyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06342762
• PubChem SID: 164290649
• PubChem CID: 2080993

CALCULATED PROPERTIES

• Acid pKa: 6.478392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5599184
• LogD (pH = 7.4): 2.7490947
• Log P: 3.6016133
• Molar Refractivity: 65.9827 cm^3
• Polarizability: 24.550663 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%