tetrabutylazanium sulfanide

• ChemBase ID: 139110
• Molecular Formular: C16H38NS
• Molecular Mass: 276.54462
• Monoisotopic Mass: 276.27249622
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[SH2-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[SH2-]
• InChI: InChI=1S/C16H36N.H2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H2/q+1;/p-1
• InChIKey: AMVCMHXBGWPOTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium sulfanide
• IUPAC Traditional name: tetrabutylammonium sulfanide
• Synonyms: Tetrabutylammonium hydrogen sulfide; N,N,N-Tributyl-1-butanaminium Sulfide; Tetrabutylammonium Mercaptide; Tetrabutylammonium Hydrogen Sulfide; 四丁基硫氢化铵

Database IDs

• CAS Number: 84030-21-7
• EC Number: 281-792-7
• MDL Number: MFCD00043224
• PubChem SID: 162233360; 24888800
• PubChem CID: 11208119

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (NT)
• Grade: technical
• Linear Formula: (CH3CH2CH2CH2)4N(SH)

DETAILS

Toronto Research Chemicals - T291250

A convenient reagent for thiolation of 1,1-dichloroalkenes.

REFERENCES

• Entmayr, P., et al.: Chem. Ber., 109, 2175 (1976)