(S)-1-((S)-tert-butylsulfinyl)-2-(4-fluorophenyl)pyrrolidine , CAS No.1218989-54-8

CAS: 1218989-54-8 Cat. No.: S975155 Molecular Weight: 269.380

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)[S@](=O)N1CCC[C@H]1C2=CC=C(C=C2)F
• IUPAC Name: (2S)-1-[(S)-tert-butylsulfinyl]-2-(4-fluorophenyl)pyrrolidine
• InChIKey: SOHDPWOODHXWCS-UGSOOPFHSA-N
• INCHI: 1S/C14H20FNOS/c1-14(2,3)18(17)16-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9,13H,4-5,10H2,1-3H3/t13-,18-/m0/s1
• Molecular Weight: 269.380

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Fluorobenzenes Aryl fluorides Pyrroles Sulfinic acids and derivatives Sulfinyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Pyrrole - Sulfinic acid derivative - Azacycle - Sulfinyl compound - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom 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

Chemical and Physical Properties

• Molecular Weight: 269.380 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.125 Da
• Monoisotopic Mass: 269.125 Da
• Topological Polar Surface Area: 39.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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