(R)-Benzyl (4-Chloro-3-Oxo-1-(Phenylthio)Butan-2-Yl)Carbamate - ≥98% , CAS No.159878-01-0

CAS: 159878-01-0 Cat. No.: B725074 PubChem CID: 10808734

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: C1=CC=C(C=C1)COC(=O)NC(CSC2=CC=CC=C2)C(=O)CCl
• IUPAC Name: benzyl N-[(2R)-4-chloro-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
• InChIKey: GHOXYLYITXKSDS-INIZCTEOSA-N
• INCHI: 1S/C18H18ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H](CSC2=CC=CC=C2)C(=O)CCl
• PubChem CID: 10808734

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Carbamate esters Alpha-chloroketones Sulfenyl compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Aryl thioether - Thiophenol ether - Alkylarylthioether - Alpha-haloketone - Alpha-chloroketone - Carbamic acid ester - Ketone - Thioether - Sulfenyl compound - Organic oxide - Alkyl chloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 363.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 363.07 Da
• Monoisotopic Mass: 363.07 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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