5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 77608
• Molecular Formular: C7H3Cl2N3OS
• Molecular Mass: 248.08922
• Monoisotopic Mass: 246.93738809
• SMILES: n1c(oc(n1)c1cc(nc(c1)Cl)Cl)S
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(o1)S
• InChI: InChI=1S/C7H3Cl2N3OS/c8-4-1-3(2-5(9)10-4)6-11-12-7(14)13-6/h1-2H,(H,12,14)
• InChIKey: DGCWSYQIRJNUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2,6-Dichloropyridin-4-yl)-1,3,4-oxadiazole-2-thiol, tech; 5-(2,6-dichloro-4-pyridyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 119221-62-4
• MDL Number: MFCD00833074
• PubChem SID: 162042480
• PubChem CID: 2736092

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.076912
• LogD (pH = 7.4): 1.0661715
• Log P: 2.1876843
• Molar Refractivity: 69.1436 cm^3
• Polarizability: 21.913164 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.0152607
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 205-206°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH