Ethyl 2-[2,4-dichloro-5-(3,5-dioxo-1,4-thiazinan-4-yl)phenoxy]acetate , CAS No.339015-01-9

CAS: 339015-01-9 Cat. No.: E956107 Peso molecular: 378.23 PubChem CID: 1484183

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)CSCC2=O)Cl)Cl
• IUPAC Name: ethyl 2-[2,4-dichloro-5-(3,5-dioxothiomorpholin-4-yl)phenoxy]acetate
• InChIKey: XMCSJCZMJXHRNV-UHFFFAOYSA-N
• INCHI: 1S/C14H13Cl2NO5S/c1-2-21-14(20)5-22-11-4-10(8(15)3-9(11)16)17-12(18)6-23-7-13(17)19/h3-4H,2,5-7H2,1H3
• Isómeros SMILES: CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)CSCC2=O)Cl)Cl
• PubChem CID: 1484183
• Peso molecular: 378.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylthiomorpholines
• Alternative Parents: Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aryl chlorides N-substituted carboxylic acid imides Dicarboximides Carboxylic acid esters Azacyclic compounds Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Organochlorides Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - Phenoxyacetate - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Carboxylic acid ester - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Dialkylthioether - Ether - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylthiomorpholines. These are compounds containing a thiomorpholine ring conjugated to a phenyl group. Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four 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

Propiedades químicas y físicas

• Peso molecular: 378.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 376.989 Da
• Monoisotopic Mass: 376.989 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 462.000
• 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