N-(2,5-dimethoxyphenyl)-2-mercaptoacetamide - ≥97% , CAS No.99076-22-9

CAS: 99076-22-9 Cat. No.: N1029877 PubChem CID: 294406

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)OC)NC(=O)CS
• IUPAC Name: N-(2,5-dimethoxyphenyl)-2-sulfanylacetamide
• InChIKey: MPEXTMWSTYMCQL-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3S/c1-13-7-3-4-9(14-2)8(5-7)11-10(12)6-15/h3-5,15H,6H2,1-2H3,(H,11,12)
• Isómeros SMILES: COC1=CC(=C(C=C1)OC)NC(=O)CS
• PubChem CID: 294406
• Número NSC: 162705

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Anilides Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Alkylthiols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Alkylthiol - Carboxylic acid derivative - Ether - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 227.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 227.062 Da
• Monoisotopic Mass: 227.062 Da
• Topological Polar Surface Area: 48.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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