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

• ChemBase ID: 31396
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(sc(cc1)C)C(=O)CCC(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)CCC(=O)O
• InChI: InChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
• InChIKey: BBGWOJJYYCDOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(5-methylthien-2-yl)-4-oxobutanoic acid; 4-(5-Methyl-thiophen-2-yl)-4-oxo-butyric acid

Database IDs

• CAS Number: 22988-52-9
• MDL Number: MFCD06201682
• PubChem SID: 160994703
• PubChem CID: 2517627

CALCULATED PROPERTIES

• Acid pKa: 4.4150496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79678446
• LogD (pH = 7.4): -0.9618569
• Log P: 1.9144982
• Molar Refractivity: 49.3003 cm^3
• Polarizability: 18.77345 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%