1,3-Dithian-5-one - ≥95% , CAS No.64211-37-6

CAS: 64211-37-6 Cat. No.: D1008097 Fórmula: C₄H₆OS₂ Peso molecular: 134.200 Número CE: 995-327-7

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(=O)CSCS1
• IUPAC Name: 1,3-dithian-5-one
• InChIKey: VIQMKWMHOAWQRG-UHFFFAOYSA-N
• INCHI: 1S/C4H6OS2/c5-4-1-6-3-7-2-4/h1-3H2
• Peso molecular: 134.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dithianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithianes
• Alternative Parents: Dithioacetals Cyclic ketones Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dithiane - Thioacetal - Cyclic ketone - Ketone - Dialkylthioether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
• 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: 134.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.986 Da
• Monoisotopic Mass: 133.986 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 73.800
• 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