(4-phenyl-1,2,3-thiadiazol-5-yl)methanol

• ChemBase ID: 80718
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1nc(c(s1)CO)c1ccccc1
• Canonical SMILES: OCc1snnc1c1ccccc1
• InChI: InChI=1S/C9H8N2OS/c12-6-8-9(10-11-13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
• InChIKey: CCCGCSZUTJHLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-1,2,3-thiadiazol-5-yl)methanol
• IUPAC Traditional name: (4-phenyl-1,2,3-thiadiazol-5-yl)methanol
• Synonyms: (4-phenyl-1,2,3-thiadiazol-5-yl)methanol

Database IDs

• CAS Number: 423768-62-1
• MDL Number: MFCD03086137
• PubChem SID: 162067838
• PubChem CID: 2776524

CALCULATED PROPERTIES

• Acid pKa: 13.634788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9601485
• LogD (pH = 7.4): 1.9601486
• Log P: 1.9601488
• Molar Refractivity: 51.7202 cm^3
• Polarizability: 20.6634 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%