3-methylthieno[3,2-b]thiophene-2-carboxylic acid

• ChemBase ID: 256999
• Molecular Formular: C8H6O2S2
• Molecular Mass: 198.26204
• Monoisotopic Mass: 197.98092143
• SMILES: c1(c(c2c(s1)ccs2)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)scc2
• InChI: InChI=1S/C8H6O2S2/c1-4-6-5(2-3-11-6)12-7(4)8(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: IBDGTYDGJDZXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthieno[3,2-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methylthieno[3,2-b]thiophene-2-carboxylic acid
• Synonyms: 3-methylthieno[3,2-b]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01927167
• PubChem SID: 164312909
• PubChem CID: 901434

CALCULATED PROPERTIES

• Acid pKa: 3.1439202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.709472
• LogD (pH = 7.4): -0.41553465
• Log P: 3.0392623
• Molar Refractivity: 48.3695 cm^3
• Polarizability: 19.30268 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.133

Product Information

• Purity: 95%