2,6-dibromo-4-(1,2,3-thiadiazol-4-yl)phenol

• ChemBase ID: 85943
• Molecular Formular: C8H4Br2N2OS
• Molecular Mass: 336.00316
• Monoisotopic Mass: 333.84110776
• SMILES: n1nc(cs1)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: Oc1c(Br)cc(cc1Br)c1csnn1
• InChI: InChI=1S/C8H4Br2N2OS/c9-5-1-4(2-6(10)8(5)13)7-3-14-12-11-7/h1-3,13H
• InChIKey: SQQIZDIPLIGHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(1,2,3-thiadiazol-4-yl)phenol
• IUPAC Traditional name: 2,6-dibromo-4-(1,2,3-thiadiazol-4-yl)phenol
• Synonyms: 2,6-dibromo-4-(1,2,3-thiadiazol-4-yl)phenol

Database IDs

• MDL Number: MFCD01934418
• PubChem SID: 162073059
• PubChem CID: 2796864

CALCULATED PROPERTIES

• Acid pKa: 6.1100326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7345793
• LogD (pH = 7.4): 2.5840976
• Log P: 3.828999
• Molar Refractivity: 62.3467 cm^3
• Polarizability: 24.717922 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true