4-(2,5-dimethylthiophen-3-yl)butanoic acid

• ChemBase ID: 236227
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: s1c(c(cc1C)CCCC(=O)O)C
• Canonical SMILES: Cc1sc(cc1CCCC(=O)O)C
• InChI: InChI=1S/C10H14O2S/c1-7-6-9(8(2)13-7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12)
• InChIKey: RSLTWBYDRVPLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylthiophen-3-yl)butanoic acid
• IUPAC Traditional name: 4-(2,5-dimethylthiophen-3-yl)butanoic acid
• Synonyms: 4-(2,5-dimethylthiophen-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD11189586
• PubChem SID: 164292137
• PubChem CID: 298482

CALCULATED PROPERTIES

• Acid pKa: 5.387384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2114832
• LogD (pH = 7.4): 1.5684946
• Log P: 3.572295
• Molar Refractivity: 53.786 cm^3
• Polarizability: 20.398245 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.876

Product Information

• Purity: 95%