5-(3-chlorophenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 116193
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: o1c(nnc1S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc(o1)S
• InChI: InChI=1S/C8H5ClN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: NGUFILSIVAEODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3-chlorophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3-chlorophenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 41491-54-7
• MDL Number: MFCD06655273; MFCD02193422
• PubChem SID: 162101058
• PubChem CID: 2055733

CALCULATED PROPERTIES

• Acid pKa: 6.610516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3297873
• LogD (pH = 7.4): 1.596317
• Log P: 2.3609576
• Molar Refractivity: 64.3731 cm^3
• Polarizability: 20.690544 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.01
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%; 95+%