3-(2,5-dimethylthiophen-3-yl)prop-2-enoic acid

• ChemBase ID: 86134
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: s1c(c(cc1C)/C=C/C(=O)O)C
• Canonical SMILES: Cc1sc(cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C9H10O2S/c1-6-5-8(7(2)12-6)3-4-9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: VZNBEDGEIDMSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylthiophen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,5-dimethylthiophen-3-yl)prop-2-enoic acid
• Synonyms: 3-(2,5-dimethyl-3-thienyl)acrylic acid

Database IDs

• MDL Number: MFCD00179837
• PubChem SID: 162073250
• PubChem CID: 5712502

CALCULATED PROPERTIES

• Acid pKa: 4.7828035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4155257
• LogD (pH = 7.4): 0.6401479
• Log P: 3.2082498
• Molar Refractivity: 50.2783 cm^3
• Polarizability: 18.389156 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true