5-({4-[(difluoromethyl)sulfanyl]phenyl}amino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 231343
• Molecular Formular: C9H7F2N3S3
• Molecular Mass: 291.3637864
• Monoisotopic Mass: 290.97701668
• SMILES: s1c(nnc1S)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)Nc1nnc(s1)S)F
• InChI: InChI=1S/C9H7F2N3S3/c10-7(11)16-6-3-1-5(2-4-6)12-8-13-14-9(15)17-8/h1-4,7H,(H,12,13)(H,14,15)
• InChIKey: CCTGGHGFEBPUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(difluoromethyl)sulfanyl]phenyl}amino)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-({4-[(difluoromethyl)sulfanyl]phenyl}amino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(4-Difluoromethylsulfanyl-phenylamino)-[1,3,4]thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD03980955
• PubChem SID: 164287253
• PubChem CID: 2437292

CALCULATED PROPERTIES

• Acid pKa: 6.887405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.320918
• LogD (pH = 7.4): 3.7587416
• Log P: 4.337696
• Molar Refractivity: 69.7685 cm^3
• Polarizability: 25.52428 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 4.294

Product Information

• Purity: 95%