2,3-dimethyl thiophene-2,3-dicarboxylate

• ChemBase ID: 287192
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: O=C(c1c(C(=O)OC)ccs1)OC
• Canonical SMILES: COC(=O)c1sccc1C(=O)OC
• InChI: InChI=1S/C8H8O4S/c1-11-7(9)5-3-4-13-6(5)8(10)12-2/h3-4H,1-2H3
• InChIKey: CGDDISBFSPJVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl thiophene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl thiophene-2,3-dicarboxylate
• Synonyms: Dimethyl thiophene-2,3-dicarboxylate

Database IDs

• CAS Number: 14300-68-6
• PubChem SID: 180672723
• PubChem CID: 598245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8930811
• LogD (pH = 7.4): 1.8930811
• Log P: 1.8930811
• Molar Refractivity: 46.9985 cm^3
• Polarizability: 18.010542 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%