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

• ChemBase ID: 116200
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: o1c(nnc1COc1ccc(Cl)cc1)S
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(o1)S
• InChI: InChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
• InChIKey: PDXDDOYYKNFNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62382-85-8
• MDL Number: MFCD02065085
• PubChem SID: 162101541
• PubChem CID: 681971

CALCULATED PROPERTIES

• Acid pKa: 6.2694364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.910712
• LogD (pH = 7.4): 0.9924567
• Log P: 1.9761558
• Molar Refractivity: 59.6743 cm^3
• Polarizability: 22.577915 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.76
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%; 95+%