5-phenyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 33876
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: o1c(nnc1S)c1ccccc1
• Canonical SMILES: Sc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
• InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-phenyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 2-Mercapto-5-phenyl-1,3,4-oxadiazole; 5-Phenyl-1,3,4-oxadiazole-2-thiol; 5-Phenyl-1,3,4-oxadiazole-2-thiol; 5-Phenyl-1,3,4-oxadiazole-2(3H)-thione; 5-苯基-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 3004-42-0
• EC Number: 221-103-9
• MDL Number: MFCD00030467
• PubChem SID: 160997183
• PubChem CID: 735254

CALCULATED PROPERTIES

• Acid pKa: 7.157495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7478182
• LogD (pH = 7.4): 1.3454744
• Log P: 1.756913
• Molar Refractivity: 59.5683 cm^3
• Polarizability: 18.79535 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: RO0829900
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%