1-({2-[2-(acetylsulfanyl)ethanesulfonyl]ethyl}sulfanyl)ethan-1-one

• ChemBase ID: 162144
• Molecular Formular: C8H14O4S3
• Molecular Mass: 270.38936
• Monoisotopic Mass: 270.00542193
• SMILES: S(=O)(=O)(CCSC(=O)C)CCSC(=O)C
• Canonical SMILES: CC(=O)SCCS(=O)(=O)CCSC(=O)C
• InChI: InChI=1S/C8H14O4S3/c1-7(9)13-3-5-15(11,12)6-4-14-8(2)10/h3-6H2,1-2H3
• InChIKey: LDRPLQMZIDPXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(acetylsulfanyl)ethanesulfonyl]ethyl}sulfanyl)ethan-1-one
• IUPAC Traditional name: 1-({2-[2-(acetylsulfanyl)ethanesulfonyl]ethyl}sulfanyl)ethanone
• Synonyms: Ethanethioic Acid S,S'-(Sulfonyldi-2,1-ethanediyl) Ester; 2,2'-Sulfonyldi-ethanethiol Diacetate; Bis(2-acetylmercaptoethyl) sulfone

Database IDs

• CAS Number: 17096-46-7
• PubChem SID: 162256279
• PubChem CID: 10265173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50465834
• LogD (pH = 7.4): -0.50465834
• Log P: -0.50465834
• Molar Refractivity: 63.4252 cm^3
• Polarizability: 26.083681 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Hot Hexane
• Apperance: Yellowish-Orange Crystalline Solid
• Melting Point: 82-83°C

REFERENCES

• Lamoureux, G.V., et al.: J. Org. Chem., 58, 633 (1993)
• Singh, R., et al.: Protein Sci., 3, suppl 1, 430T (1994)