1,4-Dithian-2-one , CAS No.74637-14-2

CAS: 74637-14-2 Cat. No.: D984199 Fórmula: C₄H₆OS₂ Peso molecular: 134.22 PubChem CID: 542724

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1CSC(=O)CS1
• IUPAC Name: 1,4-dithian-2-one
• InChIKey: VNIKIUODQDOWSN-UHFFFAOYSA-N
• INCHI: 1S/C4H6OS2/c5-4-3-6-1-2-7-4/h1-3H2
• SMILES isoméricas: C1CSC(=O)CS1
• PubChem CID: 542724
• Peso molecular: 134.22

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: Carbothioic S-lactones Thioesters Dialkylthioethers Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-dithiane - Carbothioic s-lactone - Thiocarboxylic acid ester - Dialkylthioether - Thioether - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - 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: 1.100
• 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: 81.800
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 74637-14-2, the molecular formula is C4H6OS2, and the molecular weight is 134.22 g/mol. InChIKey VNIKIUODQDOWSN-UHFFFAOYSA-N.