1,4-Dithiepan-6-one - Reagent grade , CAS No.34654-19-8

CAS: 34654-19-8 Cat. No.: D478983 Formule: C₅H₈OS₂ Poids moléculaire: 148.25

GRADE & PURITY Reagent Grade

Synonyms

SCHEMBL7934241 | EN300-7252102 | CHEMBRDG-BB 4004797 | 1,4-dithiepan-6-one | MFCD08059773 | 1,4-dithia-6-cycloheptanone | [1,4]dithiepan-6-one | DTXSID10484357 | AKOS006280525 | BS-37696

Storage

Room temperature

Specifications

Synonymes

SCHEMBL7934241 | EN300-7252102 | CHEMBRDG-BB 4004797 | 1,4-dithiepan-6-one | MFCD08059773 | 1,4-dithia-6-cycloheptanone | [1,4]dithiepan-6-one | DTXSID10484357 | AKOS006280525 | BS-37696

Spécifications et pureté

Reagent grade

Conditions de stockage de stockage

Room temperature

Grade

Reagent Grade

Noms et identifiants

Sourires canoniques

C1CSCC(=O)CS1

IUPAC Name

1,4-dithiepan-6-one

InChIKey

KIOFHPFBUIVDOK-UHFFFAOYSA-N

INCHI

1S/C5H8OS2/c6-5-3-7-1-2-8-4-5/h1-4H2

Isomères SMILES

C1CSCC(=O)CS1

WGK Allemagne

3

Poids moléculaire

148.25

Reaxy-Rn

108465

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organoheterocyclic compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Cyclic ketone - Organoheterocyclic compound - Dialkylthioether - Thioether - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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: 148.300 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.002 Da
• Monoisotopic Mass: 148.002 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 82.400
• 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

Foire aux questions

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

The CAS Number is 34654-19-8, the molecular formula is C5H8OS2, and the molecular weight is 148.25 g/mol. InChIKey KIOFHPFBUIVDOK-UHFFFAOYSA-N.

What does Reagent Grade mean?

Reagent Grade is a defined analytical purity tier suitable for general analytical and reagent applications. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. Reagent Grade is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

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.