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

• ChemBase ID: 278855
• Molecular Formular: C6H3ClN2OS2
• Molecular Mass: 218.68382
• Monoisotopic Mass: 217.93753241
• SMILES: c1(oc(=S)[nH]n1)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1n[nH]c(=S)o1
• 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)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(5-chlorothiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD09743159
• PubChem SID: 164334765
• PubChem CID: 25252563

CALCULATED PROPERTIES

• Acid pKa: 6.42813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.191766
• LogD (pH = 7.4): 2.5342386
• Log P: 3.2344015
• Molar Refractivity: 50.7318 cm^3
• Polarizability: 19.954815 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%