Sodium 3-[[(Dimethylamino)thioxomethyl]thio]propanesulphonate - ≥98% , CAS No.18880-36-9

CAS: 18880-36-9 Cat. No.: S731193 Molecular Weight: 265.35 EC Number: 242-644-7 PubChem CID: 23672320

GRADE & PURITY ≥98%

Synonyms

Sodium 3-[[(dimethylamino)thioxomethyl]thio]propanesulphonate | sodium 3-[(dimethylcarbamothioyl)sulfanyl]propane-1-sulfonate | N,N-Dimethyldithiocarbamylpropylsulfonic acid, sodium salt | Sodium 3-((dimethylcarbaothioyl)thio)propane-1-sulfonate

Storage

Room temperature

Specifications

Synonyms

Sodium 3-[[(dimethylamino)thioxomethyl]thio]propanesulphonate | sodium 3-[(dimethylcarbamothioyl)sulfanyl]propane-1-sulfonate | N, N-Dimethyldithiocarbamylpropylsulfonic acid, sodium salt | Sodium 3-((dimethylcarbaothioyl)thio)propane-1-sulfonate

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C(=S)SCCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;3-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
• InChIKey: ALXDAYUOWUEKLS-UHFFFAOYSA-M
• INCHI: 1S/C6H13NO3S3.Na/c1-7(2)6(11)12-4-3-5-13(8,9)10;/h3-5H2,1-2H3,(H,8,9,10);/q;+1/p-1
• Isomeric SMILES: CN(C)C(=S)SCCCS(=O)(=O)[O-].[Na+]
• Alternate CAS: 18880-36-9
• PubChem CID: 23672320
• Molecular Weight: 265.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Dithiocarbamic acid esters Alkanesulfonic acids Sulfenyl compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Dithiocarbamic acid ester - Sulfenyl compound - Organic alkali metal salt - Organonitrogen compound - Organosulfur compound - Organic sodium salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• 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: 265.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 264.988 Da
• Monoisotopic Mass: 264.988 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 260.000
• 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: 2

XLogP3