2-(5-amino-1,3,4-thiadiazol-2-yl)phenol

• ChemBase ID: 123808
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(sc(nn1)N)c1c(O)cccc1
• Canonical SMILES: Nc1nnc(s1)c1ccccc1O
• InChI: InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-3-1-2-4-6(5)12/h1-4,12H,(H2,9,11)
• InChIKey: HZGMYJKHGDYTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218161
• PubChem CID: 13087490

CALCULATED PROPERTIES

• Acid pKa: 8.742835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.32457
• LogD (pH = 7.4): 1.3056732
• Log P: 1.3248209
• Molar Refractivity: 62.6454 cm^3
• Polarizability: 19.277786 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true