3-(2,5-dimethylthiophen-3-yl)propanoic acid

• ChemBase ID: 238443
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: s1c(c(cc1C)CCC(=O)O)C
• Canonical SMILES: Cc1sc(cc1CCC(=O)O)C
• InChI: InChI=1S/C9H12O2S/c1-6-5-8(7(2)12-6)3-4-9(10)11/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: ZCRYXIKBRYFHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14691320
• PubChem SID: 164294353
• PubChem CID: 52327148

CALCULATED PROPERTIES

• Acid pKa: 5.319195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7271466
• LogD (pH = 7.4): 1.0585188
• Log P: 3.1277263
• Molar Refractivity: 49.185 cm^3
• Polarizability: 18.566288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%