5-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 269252
• Molecular Formular: C9H6ClFN2OS
• Molecular Mass: 244.6731432
• Monoisotopic Mass: 243.98733972
• SMILES: o1c(=S)[nH]nc1Cc1c(F)cccc1Cl
• Canonical SMILES: S=c1[nH]nc(o1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C9H6ClFN2OS/c10-6-2-1-3-7(11)5(6)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
• InChIKey: RHITZEQDAPOBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-[(2-chloro-6-fluorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD10694451
• PubChem SID: 164325162
• PubChem CID: 43148560

CALCULATED PROPERTIES

• Acid pKa: 6.5394893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.244943
• LogD (pH = 7.4): 2.6235518
• Log P: 3.2783916
• Molar Refractivity: 58.9498 cm^3
• Polarizability: 22.738493 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.974

Product Information

• Purity: 95%