5-[4-(prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 239906
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: o1c(nnc1S)c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C11H10N2O2S/c1-2-7-14-9-5-3-8(4-6-9)10-12-13-11(16)15-10/h2-6H,1,7H2,(H,13,16)
• InChIKey: CKZKWXWCFHTIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[4-(prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[4-(prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD00450126
• PubChem SID: 164295816
• PubChem CID: 3100742

CALCULATED PROPERTIES

• Polarizability: 24.7541 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.9825635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.316961
• LogD (pH = 7.4): 1.8130082
• Log P: 2.3304915
• Molar Refractivity: 75.1942 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%