5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 232371
• Molecular Formular: C9H6F2N2O2S
• Molecular Mass: 244.2179464
• Monoisotopic Mass: 244.01180488
• SMILES: o1c(nnc1S)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1nnc(o1)S)F
• InChI: InChI=1S/C9H6F2N2O2S/c10-8(11)14-6-3-1-5(2-4-6)7-12-13-9(16)15-7/h1-4,8H,(H,13,16)
• InChIKey: ODVVHDDSXRZOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Difluoromethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD04612015
• PubChem SID: 164288281
• PubChem CID: 2459136

CALCULATED PROPERTIES

• Acid pKa: 6.547998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.490213
• LogD (pH = 7.4): 1.7194818
• Log P: 2.526
• Molar Refractivity: 66.0404 cm^3
• Polarizability: 20.91645 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%