3-(1-methoxy-1-oxo-1λ6-disulfen-1-yl)-N-[2-(2-methoxyethoxy)ethyl]propanamide

• ChemBase ID: 173141
• Molecular Formular: C9H19NO5S2
• Molecular Mass: 285.38086
• Monoisotopic Mass: 285.07046471
• SMILES: C(COCCNC(=O)CCS(=S)(=O)OC)OC
• Canonical SMILES: COCCOCCNC(=O)CCS(=S)(=O)OC
• InChI: InChI=1S/C9H19NO5S2/c1-13-6-7-15-5-4-10-9(11)3-8-17(12,16)14-2/h3-8H2,1-2H3,(H,10,11)
• InChIKey: YRBWBQYYBXXOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methoxy-1-oxo-1λ^6-disulfen-1-yl)-N-[2-(2-methoxyethoxy)ethyl]propanamide
• IUPAC Traditional name: 3-(1-methoxy-1-oxo-1λ^6-disulfen-1-yl)-N-[2-(2-methoxyethoxy)ethyl]propanamide
• Synonyms: MTS-PEG20; Methoxypoly(ethyleneglycol)20 Amidopropionyl Methanethiosulfonate

Database IDs

• PubChem SID: 164229051
• PubChem CID: 29983143

CALCULATED PROPERTIES

• Acid pKa: 15.36647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5025756
• LogD (pH = 7.4): -0.5025756
• Log P: -0.5025756
• Molar Refractivity: 68.7184 cm^3
• Polarizability: 28.265528 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M266475

A thiol reactive polymer that may be used for solubilization of proteins in aqueous solution.