ethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate

• ChemBase ID: 86665
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: s1c(ccc1)C(=O)C(C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccs1)C(=O)C
• InChI: InChI=1S/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3
• InChIKey: GURISBRCVITOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
• IUPAC Traditional name: ethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
• Synonyms: ethyl 3-oxo-2-(2-thienylcarbonyl)butanoate

Database IDs

• CAS Number: 13892-51-8
• MDL Number: MFCD00126325
• PubChem SID: 162073781
• PubChem CID: 2799794

CALCULATED PROPERTIES

• Acid pKa: 3.7449052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53588724
• LogD (pH = 7.4): 0.048967805
• Log P: 1.9030095
• Molar Refractivity: 59.0553 cm^3
• Polarizability: 22.87509 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%