Copper(II) Bis(2-hydroxyethyl)dithiocarbamate - ≥98%(T) , CAS No.52611-57-1

CAS: 52611-57-1 Cat. No.: C154087 Molecular Weight: 424.07

GRADE & PURITY ≥98%(T)

Synonyms

copper;N,N-bis(2-hydroxyethyl)carbamodithioate | B0491 | BIS(2-HYDROXYETHYL)DITHIOCARBAMICACIDCOPPERSALT | DTXSID10333432 | MFCD00059149 | Bis(2-hydroxyethyl)dithiocarbamic Acid Copper(II) Salt | Carbamic acid, bis(2-hydroxy-ethyl)dithio-, copper(II) salt

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

copper;N, N-bis(2-hydroxyethyl)carbamodithioate | B0491 | BIS(2-HYDROXYETHYL)DITHIOCARBAMICACIDCOPPERSALT | DTXSID10333432 | MFCD00059149 | Bis(2-hydroxyethyl)dithiocarbamic Acid Copper(II) Salt | Carbamic acid, bis(2-hydroxy-ethyl)dithio-, copper(II) salt

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C(CO)N(CCO)C(=S)[S-].C(CO)N(CCO)C(=S)[S-].[Cu+2]
• IUPAC Name: copper;N,N-bis(2-hydroxyethyl)carbamodithioate
• InChIKey: CWZKOKSQKMDNMW-UHFFFAOYSA-L
• INCHI: 1S/2C5H11NO2S2.Cu/c2*7-3-1-6(2-4-8)5(9)10;/h2*7-8H,1-4H2,(H,9,10);/q;;+2/p-2
• Isomeric SMILES: C(CO)N(CCO)C(=S)[S-].C(CO)N(CCO)C(=S)[S-].[Cu+2]
• Molecular Weight: 424.07
• Reaxy-Rn: 3738748
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3738748&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanolamines
• Alternative Parents: Primary alcohols Organosulfur compounds Organopnictogen compounds Organic copper salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organic transition metal salt - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic copper salt - Organic salt - Primary alcohol - Organosulfur compound - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone.
• 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

• Molecular Weight: 424.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 422.96 Da
• Monoisotopic Mass: 422.96 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 98.300
• 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