2-(2-sulfanylethanesulfonyl)ethane-1-thiol

• ChemBase ID: 92028
• Molecular Formular: C4H10O2S3
• Molecular Mass: 186.316
• Monoisotopic Mass: 185.98429256
• SMILES: SCCS(=O)(=O)CCS
• Canonical SMILES: SCCS(=O)(=O)CCS
• InChI: InChI=1S/C4H10O2S3/c5-9(6,3-1-7)4-2-8/h7-8H,1-4H2
• InChIKey: YWXCBLUCVBSYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-sulfanylethanesulfonyl)ethane-1-thiol
• IUPAC Traditional name: 2-(2-sulfanylethanesulfonyl)ethanethiol
• Synonyms: Bis(2-mercaptoethyl) sulphone; 2,2'-Sulphonyldiethanethiol; Bis(2-thioethyl) sulphone; 2-Mercapto-benzoic Acid 2-(2-Mercaptobenzoyl)hydrazide; NSC 691995; NSC 704784; N,N'-Bis(2-mercaptobenzoyl)hydrazide

Database IDs

• CAS Number: 145626-87-5; 292615-41-9
• MDL Number: MFCD00467637
• PubChem SID: 162078726
• PubChem CID: 2735522

CALCULATED PROPERTIES

• Acid pKa: 9.741186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18589659
• LogD (pH = 7.4): -0.18770848
• Log P: -0.18587346
• Molar Refractivity: 44.4896 cm^3
• Polarizability: 18.425219 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beige Solid
• Melting Point: 170°C dec.; 57-58°C

Safety Information

• Storage Warning: Irritant/Stench/Moisture Sensitive/Store at -20°C/Store under Argon

DETAILS

Apollo Scientific Ltd - OR8251T

A useful reagent for the reduction of disulfides in aqueous solutions. A superior substitute for DTT.

Toronto Research Chemicals - B481825

A selective inhibitor of HIV-1 integrase. Has no other effect on other retroviral targets, including reverse transcriptase, protease, and virus attachement, and exhibits no detectable activity against human topoisomerases I and II at concentrations that

REFERENCES

• Neamati, N., et al.: J. Med. Chem., 45, 5661 (2003)