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

• ChemBase ID: 252625
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: c1(ncc(o1)c1ccc(cc1)Cl)S
• Canonical SMILES: Clc1ccc(cc1)c1cnc(o1)S
• InChI: InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13)
• InChIKey: WRHYNFLKUOROFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49656-34-0
• MDL Number: MFCD04112322
• PubChem SID: 164308535
• PubChem CID: 2744280

CALCULATED PROPERTIES

• Acid pKa: 6.7961526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8432643
• LogD (pH = 7.4): 2.2243607
• Log P: 2.8638656
• Molar Refractivity: 54.069 cm^3
• Polarizability: 22.19984 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.891

Product Information

• Purity: 95%