Dibutyldithiocarbamic Acid Nickel Salt - ≥97%(T) , CAS No.13927-77-0

CAS: 13927-77-0 Cat. No.: N159261 Molecular Weight: 467.43 EC Number: 237-696-2

GRADE & PURITY ≥97%(T)

Synonyms

NSC-4797 | Q15991988 | Carbamodithioic acid, dibutyl-, nickel(2+) salt | Rylex NBC | SCHEMBL76749 | AKOS015839727 | Carbamic acid, dibutyldithio-, nickel salt | 99D240X626 | Nickel, bis(dibutylcarbamodithioato-.kappa.S,.kappa.S')-, (SP-4-1)- | Nickel dibu

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC-4797 | Q15991988 | Carbamodithioic acid, dibutyl-, nickel(2+) salt | Rylex NBC | SCHEMBL76749 | AKOS015839727 | Carbamic acid, dibutyldithio-, nickel salt | 99D240X626 | Nickel, bis(dibutylcarbamodithioato-.kappa.S, .kappa.S')-, (SP-4-1)- | Nickel dibu

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488195679
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195679
• Canonical Smiles: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
• IUPAC Name: N,N-dibutylcarbamodithioate;nickel(2+)
• InChIKey: HPOWMHUJHHIQGP-UHFFFAOYSA-L
• INCHI: 1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
• Isomeric SMILES: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
• RTECS: QR6140000
• Molecular Weight: 467.43
• Reaxy-Rn: 3917871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3917871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic salts
    • Class Organic metal salts
      • Subclass Organic transition metal salts

• Kingdom: Organic compounds
• Superclass: Organic salts
• Class: Organic metal salts
• Subclass: Organic transition metal salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic transition metal salts
• Alternative Parents: Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organic transition metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic transition metal salts. These are organic salt compounds containing a transition metal atom in its ionic form.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Very soluble in Benzene,Chloroform,Toluene,Acetone; Slightly soluble in Methanol,Ethanol
• Melt Point(°C): 89 °C
• Molecular Weight: 467.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 466.111 Da
• Monoisotopic Mass: 466.111 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 112.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Huichuan Tang, Zhi Li, Aojie Li, Shuntao Wen, Minghong Liu, Liang Chen, Yucan Zhu, Gangyong Li, Zhaohui Hou, Wei Wang.  (2024)  Dual-Carbon-Source electrospinning for hierarchical NiS/Carbon fibers composites with Vine-Like Morphology toward enhanced lithium storage.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2024.121157]

2. Xiaoyan Zhou, Liqin Li, Huanxiu Zou, Huichuan Tang, Aojie Li, Enxiang Liang, Hong Yin, Liang Chen, Zhaohui Hou, Wei Wang.  (2025)  Fe-doped Ni3S2 nanocrystals in porous carbon composites: Root-whisker-like structures for boosted lithium storage kinetics.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.115591]