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

• ChemBase ID: 285942
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(c(sc(c1)C)C)CC(=O)O
• Canonical SMILES: Cc1sc(cc1CC(=O)O)C
• InChI: InChI=1S/C8H10O2S/c1-5-3-7(4-8(9)10)6(2)11-5/h3H,4H2,1-2H3,(H,9,10)
• InChIKey: ZOFRUWPIASCICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16715918
• PubChem SID: 180671473
• PubChem CID: 14249921

CALCULATED PROPERTIES

• Acid pKa: 5.1557746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1770508
• LogD (pH = 7.4): 0.45841852
• Log P: 2.6831577
• Molar Refractivity: 44.584 cm^3
• Polarizability: 16.736101 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%