(2-{[2-(diethylamino)ethyl]disulfanyl}ethyl)diethylamine

• ChemBase ID: 178271
• Molecular Formular: C12H28N2S2
• Molecular Mass: 264.49412
• Monoisotopic Mass: 264.16939091
• SMILES: N(CCSSCCN(CC)CC)(CC)CC
• Canonical SMILES: CCN(CCSSCCN(CC)CC)CC
• InChI: InChI=1S/C12H28N2S2/c1-5-13(6-2)9-11-15-16-12-10-14(7-3)8-4/h5-12H2,1-4H3
• InChIKey: MNAQQAGUKWXGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(diethylamino)ethyl]disulfanyl}ethyl)diethylamine
• IUPAC Traditional name: (2-{[2-(diethylamino)ethyl]disulfanyl}ethyl)diethylamine
• Synonyms: 2,2'-Dithiobis[N,N-diethyl-ethanamine; 2,2'''-Dithiobistriethylamine; 3,10-Diethyl-6,7-dithia-3,10-diazadodecane; NSC 529154; Tetraethylcystamine

Database IDs

• CAS Number: 589-32-2
• PubChem SID: 164234181
• PubChem CID: 30986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.045721
• LogD (pH = 7.4): -0.8182452
• Log P: 2.305725
• Molar Refractivity: 82.345 cm^3
• Polarizability: 32.079433 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - T291435

Reagent used in the addition of Thiobistriethylamine.

REFERENCES

• Evers, M., et al.: Bioorg. Med. Chem. Lett., 13, 4415 (2003)