dimethylthieno[2,3-b]thiophene-2,5-dicarboxylic acid

• ChemBase ID: 82569
• Molecular Formular: C10H8O4S2
• Molecular Mass: 256.29812
• Monoisotopic Mass: 255.98640074
• SMILES: s1c(c(c2c1sc(c2C)C(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(c(s2)C(=O)O)C
• InChI: InChI=1S/C10H8O4S2/c1-3-5-4(2)7(9(13)14)16-10(5)15-6(3)8(11)12/h1-2H3,(H,11,12)(H,13,14)
• InChIKey: JARLNIWLMPUVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylthieno[2,3-b]thiophene-2,5-dicarboxylic acid
• IUPAC Traditional name: dimethylthieno[2,3-b]thiophene-2,5-dicarboxylic acid
• Synonyms: 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylic acid

Database IDs

• CAS Number: 175202-55-8
• MDL Number: MFCD00067989
• PubChem SID: 162069688
• PubChem CID: 2778763

CALCULATED PROPERTIES

• Acid pKa: 2.8305817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0899945
• LogD (pH = 7.4): -3.3213527
• Log P: 3.5919034
• Molar Refractivity: 59.5914 cm^3
• Polarizability: 22.902943 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true