(R)-3-((4-Chlorophenyl)thio)pyrrolidine hydrochloride - ≥95% , CAS No.1354019-50-3

CAS: 1354019-50-3 Cat. No.: R1285392 Peso molecular: 250.18 PubChem CID: 66569650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CNCC1SC2=CC=C(C=C2)Cl.Cl
• IUPAC Name: (3R)-3-(4-chlorophenyl)sulfanylpyrrolidine;hydrochloride
• InChIKey: HHOAGQVZXIWWPS-HNCPQSOCSA-N
• INCHI: 1S/C10H12ClNS.ClH/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10;/h1-4,10,12H,5-7H2;1H/t10-;/m1./s1
• Isómeros SMILES: C1CNC[C@@H]1SC2=CC=C(C=C2)Cl.Cl
• PubChem CID: 66569650
• Peso molecular: 250.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Chlorobenzenes Alkylarylthioethers Aryl chlorides Pyrrolidines Sulfenyl compounds Dialkylamines Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophenol ether - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrrolidine - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Hydrochloride - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 250.190 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 249.015 Da
• Monoisotopic Mass: 249.015 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 157.000
• 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: 2

XLogP3