Thiosultap disodium - analytical standard , CAS No.29547-00-0

CAS: 29547-00-0 Cat. No.: T110024 Summenformel: C₅H₁₂NNaO₆S₄ Molekulargewicht: 333.4 EG-Nummer: 608-375-8 PubChem CID: 23666830

GRADE & PURITY Analytical standard

Synonyms

Thiosulfuric acid (H2S2O3), S,S'-[2-(dimethylamino)-1,3-propanediyl] ester, sodium salt (1:1) | THIOSULFURIC ACID (H2S2O3), SS,SS'-(2-(DIMETHYLAMINO)-1,3-PROPANEDIYL) ESTER, SODIUM SALT (1:1) | 1,3-PROPANEDITHIOL, 2-(DIMETHYLAMINO)-, BIS(HYDROGEN SULFATE)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Thiosulfuric acid (H2S2O3), S,S'-[2-(dimethylamino)-1,3-propanediyl] ester, sodium salt (1:1) | THIOSULFURIC ACID (H2S2O3), SS,SS'-(2-(DIMETHYLAMINO)-1,3-PROPANEDIYL) ESTER, SODIUM SALT (1:1) | 1,3-PROPANEDITHIOL, 2-(DIMETHYLAMINO)-, BIS(HYDROGEN SULFATE)

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Kanonisches Lächeln

CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-].[Na+]

IUPAC Name

sodium;2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane

InChIKey

MBNMHBAJUNHZRE-UHFFFAOYSA-M

INCHI

1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1

Isomere SMILES

CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-].[Na+]

PubChem CID

23666830

Molekulargewicht

333.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Organic thiosulfuric acids and derivatives
      • Subclass S-alkyl thiosulfates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Organic thiosulfuric acids and derivatives
• Subclass: S-alkyl thiosulfates
• Intermediate Tree Nodes: Not available
• Direct Parent: S-alkyl thiosulfates
• Alternative Parents: Trialkylamines Sulfenyl compounds Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: S-alkyl thiosulfate - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Organic alkali metal salt - Amine - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).
• External Descriptors: organic sodium salt

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 142-143° C
• Molekulargewicht: 333.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 332.945 Da
• Monoisotopic Mass: 332.945 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3