2,3-dimethyl 4-oxothiolane-2,3-dicarboxylate

• ChemBase ID: 81711
• Molecular Formular: C8H10O5S
• Molecular Mass: 218.227
• Monoisotopic Mass: 218.02489442
• SMILES: S1C(C(C(=O)OC)C(=O)C1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CSC1C(=O)OC
• InChI: InChI=1S/C8H10O5S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h5-6H,3H2,1-2H3
• InChIKey: BMEYAMNXPSFVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 4-oxothiolane-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl 4-oxothiolane-2,3-dicarboxylate
• Synonyms: dimethyl 4-oxotetrahydrothiophene-2,3-dicarboxylate

Database IDs

• CAS Number: 38293-63-9
• MDL Number: MFCD00205204
• PubChem SID: 162068830
• PubChem CID: 2777656

CALCULATED PROPERTIES

• Acid pKa: 10.379014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29659653
• LogD (pH = 7.4): 0.2961503
• Log P: 0.06326889
• Molar Refractivity: 48.6227 cm^3
• Polarizability: 19.58913 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%