3-(2-Hydroxyethyldithio)propionic acid - ≥95% , CAS No.1076198-23-6

CAS: 1076198-23-6 Cat. No.: H995040 Formule: C₅H₁₀O₃S₂ Poids moléculaire: 182.26 PubChem CID: 29981548

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C(CSSCCO)C(=O)O
• IUPAC Name: 3-(2-hydroxyethyldisulfanyl)propanoic acid
• InChIKey: TZVJZLAMGRUOHY-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3S2/c6-2-4-10-9-3-1-5(7)8/h6H,1-4H2,(H,7,8)
• Isomères SMILES: C(CSSCCO)C(=O)O
• PubChem CID: 29981548
• Poids moléculaire: 182.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Organic disulfides
      • Subclass Dialkyldisulfides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Organic disulfides
• Subclass: Dialkyldisulfides
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyldisulfides
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyldisulfide - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 182.300 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 182.007 Da
• Monoisotopic Mass: 182.007 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 96.900
• 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