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

• ChemBase ID: 116197
• Molecular Formular: C6H3ClN2OS2
• Molecular Mass: 218.68382
• Monoisotopic Mass: 217.93753241
• SMILES: c1(oc(nn1)S)c1sc(cc1)Cl
• Canonical SMILES: Sc1nnc(o1)c1ccc(s1)Cl
• InChI: InChI=1S/C6H3ClN2OS2/c7-4-2-1-3(12-4)5-8-9-6(11)10-5/h1-2H,(H,9,11)
• InChIKey: WWBZXJCBUXONMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(5-chloro-2-thienyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD09743159
• PubChem SID: 162102218
• PubChem CID: 25252563

CALCULATED PROPERTIES

• Acid pKa: 6.2368135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2339764
• LogD (pH = 7.4): 1.3011912
• Log P: 2.3041017
• Molar Refractivity: 60.4229 cm^3
• Polarizability: 19.521008 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.85

Product Information

• Purity: 95+%