2-methyl-3-[(2-sulfanylacetyl)oxy]-2-{[(2-sulfanylacetyl)oxy]methyl}propyl 2-sulfanylacetate

• ChemBase ID: 112393
• Molecular Formular: C11H18O6S3
• Molecular Mass: 342.45202
• Monoisotopic Mass: 342.0265513
• SMILES: CC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
• Canonical SMILES: SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)C
• InChI: InChI=1S/C11H18O6S3/c1-11(5-15-8(12)2-18,6-16-9(13)3-19)7-17-10(14)4-20/h18-20H,2-7H2,1H3
• InChIKey: OMGUQSBVDSVSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(2-sulfanylacetyl)oxy]-2-{[(2-sulfanylacetyl)oxy]methyl}propyl 2-sulfanylacetate
• IUPAC Traditional name: 2-methyl-3-[(2-sulfanylacetyl)oxy]-2-{[(2-sulfanylacetyl)oxy]methyl}propyl 2-sulfanylacetate
• Synonyms: TRIMETHYLOLETHANE TRITHIOGLYCOLATE

Database IDs

• CAS Number: 10193-98-3
• PubChem SID: 162097528
• PubChem CID: 82440

CALCULATED PROPERTIES

• Acid pKa: 8.850895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5450775
• LogD (pH = 7.4): 0.5310755
• Log P: 0.54525715
• Molar Refractivity: 80.8951 cm^3
• Polarizability: 32.61245 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223721

MP Biomedicals Rare Chemical collection