4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid

• ChemBase ID: 31397
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(sc(cc1)CC)C(=O)CCC(=O)O
• Canonical SMILES: CCc1ccc(s1)C(=O)CCC(=O)O
• InChI: InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)
• InChIKey: CQZPZVGEZHGESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD07790542
• PubChem SID: 160994704
• PubChem CID: 6497071

CALCULATED PROPERTIES

• Acid pKa: 4.51646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3338454
• LogD (pH = 7.4): -0.43655697
• Log P: 2.359067
• Molar Refractivity: 53.8243 cm^3
• Polarizability: 20.597427 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false