3-ethylthiophene-2-carboxylic acid

• ChemBase ID: 261551
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(C(=O)O)c(ccs1)CC
• Canonical SMILES: CCc1ccsc1C(=O)O
• InChI: InChI=1S/C7H8O2S/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: BSMFSESXBONEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-ethylthiophene-2-carboxylic acid
• Synonyms: 3-ethylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07776926
• PubChem SID: 164317461
• PubChem CID: 12649938

CALCULATED PROPERTIES

• Acid pKa: 3.1658704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19241364
• LogD (pH = 7.4): -0.94955504
• Log P: 2.5017002
• Molar Refractivity: 39.8463 cm^3
• Polarizability: 14.980409 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%