4-benzyl-1,2,5-thiadiazol-3-ol

• ChemBase ID: 92439
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(c(ns1)Cc1ccccc1)O
• Canonical SMILES: Oc1nsnc1Cc1ccccc1
• InChI: InChI=1S/C9H8N2OS/c12-9-8(10-13-11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
• InChIKey: URHDRLWOGCTEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,2,5-thiadiazol-3-ol
• IUPAC Traditional name: 4-benzyl-1,2,5-thiadiazol-3-ol
• Synonyms: 4-Benzyl-1,2,5-thiadiazol-3-ol; 4-Benzyl-3-hydroxy-1,2,5-thiadiazole 97%

Database IDs

• CAS Number: 5933-69-7
• MDL Number: MFCD08235270
• PubChem SID: 162079137
• PubChem CID: 21407804

CALCULATED PROPERTIES

• Acid pKa: 5.3376026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2344558
• LogD (pH = 7.4): 1.0530156
• Log P: 2.6122997
• Molar Refractivity: 52.442 cm^3
• Polarizability: 19.23267 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant