5-(2-chlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230389
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: o1c(nnc1COc1c(Cl)cccc1)S
• Canonical SMILES: Sc1nnc(o1)COc1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2O2S/c10-6-3-1-2-4-7(6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
• InChIKey: VHRAIEILHYCYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-chlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Chloro-phenoxymethyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 58695-63-9
• MDL Number: MFCD03763195
• PubChem SID: 164286299
• PubChem CID: 1278443

CALCULATED PROPERTIES

• Acid pKa: 6.272584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9111482
• LogD (pH = 7.4): 0.9943315
• Log P: 1.9761558
• Molar Refractivity: 59.6743 cm^3
• Polarizability: 22.603155 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%