N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylphenyl)sulfanyl]acetamide , CAS No.328287-32-7

CAS: 328287-32-7 Cat. No.: N946413 Peso molecular: 315.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCCO3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylphenyl)sulfanylacetamide
• InChIKey: WDWQRHMTFYQBOA-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO3S/c1-12-3-2-4-14(9-12)22-11-17(19)18-13-5-6-15-16(10-13)21-8-7-20-15/h2-6,9-10H,7-8,11H2,1H3,(H,18,19)
• Peso molecular: 315.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Thiophenol ethers N-arylamides Toluenes Alkylarylthioethers Alkyl aryl ethers Para dioxins Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Aryl thioether - N-arylamide - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Toluene - Monocyclic benzene moiety - Para-dioxin - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 315.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 315.093 Da
• Monoisotopic Mass: 315.093 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 379.000
• 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