diphenyl-1,2,3-thiadiazole

• ChemBase ID: 32570
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: s1nnc(c1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1snnc1c1ccccc1
• InChI: InChI=1S/C14H10N2S/c1-3-7-11(8-4-1)13-14(17-16-15-13)12-9-5-2-6-10-12/h1-10H
• InChIKey: QVGVWLHVMVQIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,2,3-thiadiazole
• IUPAC Traditional name: diphenyl-1,2,3-thiadiazole
• Synonyms: 4,5-Diphenyl-1,2,3-thiadiazole; 4,5-Diphenyl-1,2,3-thiadiazole; 4,5-二苯基-1,2,3-噻二唑

Database IDs

• CAS Number: 5393-99-7
• MDL Number: MFCD00082687
• PubChem SID: 160995877
• PubChem CID: 220169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.238989
• LogD (pH = 7.4): 4.238991
• Log P: 4.238991
• Molar Refractivity: 70.0405 cm^3
• Polarizability: 29.278175 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%