Ethyl 2-(benzhydrylthio)acetate , CAS No.63547-23-9

CAS: 63547-23-9 Cat. No.: E1362052 Fórmula: C₁₇H₁₈O₂S Peso molecular: 286.39 PubChem CID: 11196933

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)CSC(C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: ethyl 2-benzhydrylsulfanylacetate
• InChIKey: USHWCUHXXAVVLF-UHFFFAOYSA-N
• INCHI: 1S/C17H18O2S/c1-2-19-16(18)13-20-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3
• SMILES isoméricas: CCOC(=O)CSC(C1=CC=CC=C1)C2=CC=CC=C2
• PubChem CID: 11196933
• Peso molecular: 286.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

Propriedades químicas e físicas

• Peso molecular: 286.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 286.103 Da
• Monoisotopic Mass: 286.103 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 263.000
• 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