methyl 4-methyl-2-oxo-1,3,2λ4-dioxathiolane-4-carboxylate

• ChemBase ID: 174071
• Molecular Formular: C5H8O5S
• Molecular Mass: 180.17902
• Monoisotopic Mass: 180.00924436
• SMILES: O1CC(OS1=O)(C(=O)OC)C
• Canonical SMILES: CC1(COS(=O)O1)C(=O)OC
• InChI: InChI=1S/C5H8O5S/c1-5(4(6)8-2)3-9-11(7)10-5/h3H2,1-2H3
• InChIKey: ZNKJPPOJNAEQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-oxo-1,3,2λ^4-dioxathiolane-4-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2-oxo-1,3,2λ^4-dioxathiolane-4-carboxylate
• Synonyms: Methyl 1,3-Dioxo-4-methyl-2-oxo-2-thiolane-4-carboxylate; (4S)-4-Methyl-2-oxo-[1,3,2]dioxathiolane-4-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 356048-02-7
• PubChem SID: 164229981
• PubChem CID: 53411487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17949636
• LogD (pH = 7.4): -0.17949636
• Log P: -0.17949636
• Molar Refractivity: 34.6358 cm^3
• Polarizability: 15.229392 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator