1,2-Dithiolane-4,4-dimethanol - ≥95% , CAS No.1121-96-6

CAS: 1121-96-6 Cat. No.: D1035407 Fórmula: C₅H₁₀O₂S₂ Peso molecular: 166.300 Número CE: 189-538-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1C(CSS1)(CO)CO
• IUPAC Name: [4-(hydroxymethyl)dithiolan-4-yl]methanol
• InChIKey: GEHRODWKNCVVJO-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2S2/c6-1-5(2-7)3-8-9-4-5/h6-7H,1-4H2
• Peso molecular: 166.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dithiolanes
      • Subclass 1,2-dithiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dithiolanes
• Subclass: 1,2-dithiolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2-dithiolanes
• Alternative Parents: Organic disulfides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,2-dithiolane - Organic disulfide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions.
• 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

Propriedades químicas e físicas

• Peso molecular: 166.300 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.012 Da
• Monoisotopic Mass: 166.012 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 85.000
• 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