{[bis(2H9)butylamino]disulfanyl}bis(2H9)butylamine

• ChemBase ID: 162263
• Molecular Formular: C16H36N2S2
• Molecular Mass: 320.60044
• Monoisotopic Mass: 320.23199116
• SMILES: N(CCCC)(CCCC)SSN(CCCC)CCCC
• Canonical SMILES: CCCCN(SSN(CCCC)CCCC)CCCC
• InChI: InChI=1S/C16H36N2S2/c1-5-9-13-17(14-10-6-2)19-20-18(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
• InChIKey: PAJQNXUWYZXFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[bis(^2H₉)butylamino]disulfanyl}bis(^2H₉)butylamine
• IUPAC Traditional name: {[bis(^2H₉)butylamino]disulfanyl}bis(^2H₉)butylamine
• Synonyms: N,N’-Dithiobis[N-butyl]-1-butanamine-d36; N,N’-Dithiobis-dibutylamine-d36; Bis(N,N-dibutylamine)-N,N'-disulfide-d36

Database IDs

• PubChem SID: 162256398
• PubChem CID: 46780830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7623596
• LogD (pH = 7.4): 5.7818885
• Log P: 5.782143
• Molar Refractivity: 94.7928 cm^3
• Polarizability: 39.42794 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - B426162

reagent used in the preparation of pesticides and synthetic polymers

REFERENCES

• Umetsu, N., et al.: J. Agric. Food Chem., 29, 711 (1981)