5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 73707
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1c(oc(n1)c1ccc(cc1)C(C)(C)C)S
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(o1)S)(C)C
• InChI: InChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
• InChIKey: ATIYHEZPBLMRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-tert-Butylphenyl)-1,3,4-oxadiazole-2-thiol; 5-(4-tert-Butylphenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 306936-90-3
• MDL Number: MFCD00500939
• PubChem SID: 162038626
• PubChem CID: 690198

CALCULATED PROPERTIES

• Acid pKa: 7.484654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2976618
• LogD (pH = 7.4): 3.0543978
• Log P: 3.3019693
• Molar Refractivity: 78.2342 cm^3
• Polarizability: 26.082819 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-158°C; 162-163°C
• Partition Coefficient: 4.88
• Hydrophobicity(logP): 3.436

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%