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

• ChemBase ID: 796680
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)(CC(=O)c1cscc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccsc1
• InChI: InChI=1S/C9H10O3S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h3-4,6H,2,5H2,1H3
• InChIKey: UVFAIFOWWYWRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(thiophen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(thiophen-3-yl)propanoate
• Synonyms: Ethyl 3-oxo-3-(thiophen-3-yl)propanoate

Database IDs

• CAS Number: 53090-46-3

CALCULATED PROPERTIES

• Acid pKa: 10.023183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7062527
• LogD (pH = 7.4): 1.7052339
• Log P: 1.7062657
• Molar Refractivity: 49.4284 cm^3
• Polarizability: 19.08467 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%