(S)-tert-Butyl 3-((4-chlorophenyl)thio)pyrrolidine-1-carboxylate - ≥95% , CAS No.1289585-03-0

CAS: 1289585-03-0 Cat. No.: S1306161 Molecular Weight: 313.8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC[C@@H](C1)SC2=CC=C(C=C2)Cl
• IUPAC Name: tert-butyl (3S)-3-(4-chlorophenyl)sulfanylpyrrolidine-1-carboxylate
• InChIKey: MEYYYYJAZMMAHH-ZDUSSCGKSA-N
• INCHI: 1S/C15H20ClNO2S/c1-15(2,3)19-14(18)17-9-8-13(10-17)20-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
• Molecular Weight: 313.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Thiophenol ethers Chlorobenzenes Alkylarylthioethers Carbamate esters Thioenol ethers Organic carbonic acids and derivatives Vinyl chlorides Sulfenyl compounds Chloroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Pyrrolidine carboxylic acid - Alkylarylthioether - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Thioenolether - Carbonic acid derivative - Azacycle - Chloroalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl chloride - Thioether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. 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: 313.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 313.09 Da
• Monoisotopic Mass: 313.09 Da
• Topological Polar Surface Area: 54.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 337.000
• 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