3-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}prop-2-enoic acid

• ChemBase ID: 82663
• Molecular Formular: C11H10O2S2
• Molecular Mass: 238.3259
• Monoisotopic Mass: 238.01222156
• SMILES: s1c2c(c(c1/C=C/C(=O)O)C)c(cs2)C
• Canonical SMILES: OC(=O)/C=C/c1sc2c(c1C)c(cs2)C
• InChI: InChI=1S/C11H10O2S2/c1-6-5-14-11-10(6)7(2)8(15-11)3-4-9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: WXHZXFSXZUISRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}prop-2-enoic acid
• IUPAC Traditional name: 3-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}prop-2-enoic acid
• Synonyms: 3-(3,4-dimethylthieno[2,3-b]thiophen-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD00206730
• PubChem SID: 162069782
• PubChem CID: 5709008

CALCULATED PROPERTIES

• Acid pKa: 4.6823945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4288507
• LogD (pH = 7.4): 1.6509904
• Log P: 4.307139
• Molar Refractivity: 62.2968 cm^3
• Polarizability: 23.898155 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true