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

CAS: 64211-37-6 Cat. No.: D1008097 Summenformel: C₄H₆OS₂ Molekulargewicht: 134.200 EG-Nummer: 995-327-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Molekulargewicht: 134.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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