ethyl 3-oxo-3-(thiophen-2-yl)propanoate

• ChemBase ID: 271227
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(C(=O)c1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccs1
• InChI: InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
• InChIKey: VKSDKUXHVLZDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(thiophen-2-yl)propanoate
• Synonyms: ethyl 3-oxo-3-(thiophen-2-yl)propanoate; 3-OXO-3-THIOPHEN-2-YL-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 13669-10-8
• MDL Number: MFCD00542649
• PubChem SID: 164327137
• PubChem CID: 255159

CALCULATED PROPERTIES

• Acid pKa: 10.042414
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8386927
• LogD (pH = 7.4): 1.837718
• Log P: 1.8387052
• Molar Refractivity: 49.2125 cm^3
• Polarizability: 19.087797 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%; 95+%; 98%