2-phenyl-3-(thiophene-2-carbonyl)oxirane

• ChemBase ID: 249376
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: C1(OC1c1ccccc1)C(=O)c1sccc1
• Canonical SMILES: O=C(C1OC1c1ccccc1)c1cccs1
• InChI: InChI=1S/C13H10O2S/c14-11(10-7-4-8-16-10)13-12(15-13)9-5-2-1-3-6-9/h1-8,12-13H
• InChIKey: MHMVFBXEHDEXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3-(thiophene-2-carbonyl)oxirane
• IUPAC Traditional name: 2-phenyl-3-(thiophene-2-carbonyl)oxirane
• Synonyms: (3-phenyloxiran-2-yl)(thien-2-yl)methanone

Database IDs

• MDL Number: MFCD01788229
• PubChem SID: 164305286
• PubChem CID: 4962326

CALCULATED PROPERTIES

• Acid pKa: 14.689815
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0943246
• LogD (pH = 7.4): 3.0943246
• Log P: 3.0943246
• Molar Refractivity: 61.8632 cm^3
• Polarizability: 24.125889 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%