ethyl 4-oxo-4-(thiophen-2-yl)butanoate

• ChemBase ID: 231205
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(sccc1)C(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1cccs1
• InChI: InChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3
• InChIKey: RJEMGPWSHASQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4-(thiophen-2-yl)butanoate
• IUPAC Traditional name: ethyl 4-oxo-4-(thiophen-2-yl)butanoate
• Synonyms: 4-Oxo-4-thiophen-2-yl-butyric acid ethyl ester

Database IDs

• CAS Number: 59086-25-8
• MDL Number: MFCD03987969
• PubChem SID: 164287115
• PubChem CID: 3863898

CALCULATED PROPERTIES

• Acid pKa: 12.4612875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7713394
• LogD (pH = 7.4): 1.7713357
• Log P: 1.7713394
• Molar Refractivity: 53.7617 cm^3
• Polarizability: 20.914766 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%