N-(2-hydroxyethyl)-1-oxo-1H-isothiochromene-3-carboxamide , CAS No.627487-66-5

CAS: 627487-66-5 Cat. No.: N999923 Peso molecular: 249.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=C(SC2=O)C(=O)NCCO
• IUPAC Name: N-(2-hydroxyethyl)-1-oxoisothiochromene-3-carboxamide
• InChIKey: CUYRWAZJMNJTTR-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3S/c14-6-5-13-11(15)10-7-8-3-1-2-4-9(8)12(16)17-10/h1-4,7,14H,5-6H2,(H,13,15)
• Peso molecular: 249.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isothiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isothiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiochromenes
• Alternative Parents: 2-benzothiopyrans N-acylethanolamines 2-heteroaryl carboxamides Benzenoids Heteroaromatic compounds Carbothioic S-lactones Secondary carboxylic acid amides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isothiochromene - Benzothiopyran - 2-benzothiopyran - 2-heteroaryl carboxamide - N-acylethanolamine - Benzenoid - Heteroaromatic compound - Carbothioic s-lactone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkanolamine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isothiochromenes. These are organic heterocyclic compounds containing an isothiochromene 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

Propiedades químicas y físicas

• Peso molecular: 249.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 249.046 Da
• Monoisotopic Mass: 249.046 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 354.000
• 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