3-(((Dimethylamino)thioxomethyl)thio)propanesulfonic acid - ≥95% , CAS No.68901-20-2

CAS: 68901-20-2 Cat. No.: D1070344 Molecular Weight: 243.400 EC Number: EINECS272-663-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C(=S)SCCCS(=O)(=O)O
• IUPAC Name: 3-(dimethylcarbamothioylsulfanyl)propane-1-sulfonic acid
• InChIKey: WRBSVISDQAINGQ-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO3S3/c1-7(2)6(11)12-4-3-5-13(8,9)10/h3-5H2,1-2H3,(H,8,9,10)
• Molecular Weight: 243.400

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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dithiocarbamic acid ester - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - 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: 243.400 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 243.006 Da
• Monoisotopic Mass: 243.006 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 255.000
• 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: 1