5-(Ethylthio)benzo[d][1,3]dioxole , CAS No.5279-34-5

CAS: 5279-34-5 Cat. No.: E1275848 Formule: C₉H₁₀O₂S Poids moléculaire: 182.24

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

CCSC1=CC2=C(C=C1)OCO2

IUPAC Name

5-ethylsulfanyl-1,3-benzodioxole

InChIKey

WZDLXSPXDIKODX-UHFFFAOYSA-N

INCHI

1S/C9H10O2S/c1-2-12-7-3-4-8-9(5-7)11-6-10-8/h3-5H,2,6H2,1H3

Poids moléculaire

182.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Sulfenyl compounds Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Oxacycle - Sulfenyl compound - Thioether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 182.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 182.04 Da
• Monoisotopic Mass: 182.04 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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