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

• ChemBase ID: 230135
• Molecular Formular: C10H5ClN2OS2
• Molecular Mass: 268.7425
• Monoisotopic Mass: 267.95318247
• SMILES: c1(c2oc(nn2)S)sc2c(c1Cl)cccc2
• Canonical SMILES: Sc1nnc(o1)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H5ClN2OS2/c11-7-5-3-1-2-4-6(5)16-8(7)9-12-13-10(15)14-9/h1-4H,(H,13,15)
• InChIKey: MXBSTXKKPYUUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3-Chloro-benzo[b]thiophen-2-yl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03027974
• PubChem SID: 164286045
• PubChem CID: 800931

CALCULATED PROPERTIES

• Acid pKa: 6.814617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2139246
• LogD (pH = 7.4): 2.606533
• Log P: 3.2336886
• Molar Refractivity: 77.4973 cm^3
• Polarizability: 26.90894 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%