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

• ChemBase ID: 269406
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: o1c(=S)[nH]nc1Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1n[nH]c(=S)o1
• InChI: InChI=1S/C9H7FN2OS/c10-7-3-1-2-6(4-7)5-8-11-12-9(14)13-8/h1-4H,5H2,(H,12,14)
• InChIKey: UHUDFMJJWGZYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10694793
• PubChem SID: 164325316
• PubChem CID: 43148566

CALCULATED PROPERTIES

• Acid pKa: 6.5397983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6409209
• LogD (pH = 7.4): 2.0196388
• Log P: 2.674347
• Molar Refractivity: 54.145 cm^3
• Polarizability: 20.809227 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%