Sodium dodecane-1-thiolate - ≥95% , CAS No.26960-77-0

CAS: 26960-77-0 Cat. No.: S1013195 Molecular Weight: 224.38 EC Number: 248-141-9 PubChem CID: 23672953

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC[S-].[Na+]
• IUPAC Name: sodium;dodecane-1-thiolate
• InChIKey: XRZRPHKMCVBSLA-UHFFFAOYSA-M
• INCHI: 1S/C12H26S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h13H,2-12H2,1H3;/q;+1/p-1
• Isomeric SMILES: CCCCCCCCCCCC[S-].[Na+]
• PubChem CID: 23672953
• Molecular Weight: 224.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic salts
• Class: Organic metal salts
• Subclass: Organic alkali metal salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic alkali metal salts
• Alternative Parents: Organosulfur compounds Organic sodium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic alkali metal salt - Hydrocarbon derivative - Organic sodium salt - Organosulfur compound - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually 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

• Molecular Weight: 224.380 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 10
• Exact Mass: 224.157 Da
• Monoisotopic Mass: 224.157 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 86.400
• 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: 2

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