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

• ChemBase ID: 116201
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: o1c(nnc1COc1ccccc1)S
• Canonical SMILES: Sc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
• InChIKey: DFWHZFJXCNJMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74228-33-4
• MDL Number: MFCD02029646
• PubChem SID: 162101698
• PubChem CID: 716712

CALCULATED PROPERTIES

• Acid pKa: 6.6670775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3446199
• LogD (pH = 7.4): 0.6456134
• Log P: 1.3721111
• Molar Refractivity: 54.8695 cm^3
• Polarizability: 20.657953 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.16

Product Information

• Purity: 95+%