2-[(Carboxymethyl)thio]propanoic acid , CAS No.14618-66-7

CAS: 14618-66-7 Cat. No.: C991264 Peso molecular: 164.18 PubChem CID: 3320746

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)O)SCC(=O)O
• IUPAC Name: 2-(carboxymethylsulfanyl)propanoic acid
• InChIKey: UEHXJEXLYJVLTJ-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
• Isómeros SMILES: CC(C(=O)O)SCC(=O)O
• PubChem CID: 3320746
• Peso molecular: 164.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiodiacetic acid derivatives
• Alternative Parents: Fatty acids and conjugates Sulfenyl compounds Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiodiacetic_acid - Fatty acid - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiodiacetic acid derivatives. These are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur 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

Propiedades químicas y físicas

• Peso molecular: 164.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 164.014 Da
• Monoisotopic Mass: 164.014 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 145.000
• 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: 1