3-((3-Methoxyphenyl)amino)-2,3-dihydrothiophene 1,1-dioxide - ≥98% , CAS No.39565-74-7

CAS: 39565-74-7 Cat. No.: M1018301 Peso molecular: 239.290

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)NC2CS(=O)(=O)C=C2
• IUPAC Name: N-(3-methoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
• InChIKey: SOKNPLXBXVFFEO-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3S/c1-15-11-4-2-3-9(7-11)12-10-5-6-16(13,14)8-10/h2-7,10,12H,8H2,1H3
• Peso molecular: 239.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenylalkylamines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Alkyl aryl ethers Sulfones Dihydrothiophenes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - 2,3-dihydrothiophene - Sulfone - Secondary amine - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene 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: 239.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 239.062 Da
• Monoisotopic Mass: 239.062 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 358.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1