methyl 3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate

• ChemBase ID: 82589
• Molecular Formular: C10H10O2S2
• Molecular Mass: 226.3152
• Monoisotopic Mass: 226.01222156
• SMILES: s1c(c(c2c1scc2C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(cs2)C
• InChI: InChI=1S/C10H10O2S2/c1-5-4-13-10-7(5)6(2)8(14-10)9(11)12-3/h4H,1-3H3
• InChIKey: UNMAABJDCUEPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate
• Synonyms: methyl 3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate

Database IDs

• CAS Number: 175202-66-1
• MDL Number: MFCD00085123
• PubChem SID: 162069708
• PubChem CID: 2778798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.147775
• LogD (pH = 7.4): 4.147775
• Log P: 4.147775
• Molar Refractivity: 57.3202 cm^3
• Polarizability: 22.489708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%