5-phenyl-1,3-oxazole-2-thiol

• ChemBase ID: 260350
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1(ncc(o1)c1ccccc1)S
• Canonical SMILES: Sc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C9H7NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: OKGRCDVKEPEXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazole-2-thiol
• IUPAC Traditional name: 5-phenyl-1,3-oxazole-2-thiol
• Synonyms: 5-phenyl-1,3-oxazole-2-thiol; 5-PHENYLOXAZOLE-2-THIOL

Database IDs

• CAS Number: 16172-23-9
• MDL Number: MFCD08704427
• PubChem SID: 164316260
• PubChem CID: 12230876

CALCULATED PROPERTIES

• Acid pKa: 7.3735914
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2542663
• LogD (pH = 7.4): 1.9623467
• Log P: 2.259821
• Molar Refractivity: 49.2642 cm^3
• Polarizability: 20.357855 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%; 98%