5-[(2-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 269100
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: o1c(=S)[nH]nc1Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1n[nH]c(=S)o1
• InChI: InChI=1S/C9H7FN2OS/c10-7-4-2-1-3-6(7)5-8-11-12-9(14)13-8/h1-4H,5H2,(H,12,14)
• InChIKey: WOIRXSDXFNPZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-[(2-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD03069709
• PubChem SID: 164325010
• PubChem CID: 33785710

CALCULATED PROPERTIES

• Acid pKa: 6.539594
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6409059
• LogD (pH = 7.4): 2.019552
• Log P: 2.674347
• Molar Refractivity: 54.145 cm^3
• Polarizability: 20.80912 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%