Tert-butyl 4-(phenylthio)piperidine-1-carboxylate - ≥98% , CAS No.154612-64-3

CAS: 154612-64-3 Cat. No.: T929620 Molecular Weight: 293.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)SC2=CC=CC=C2
• IUPAC Name: tert-butyl 4-phenylsulfanylpiperidine-1-carboxylate
• InChIKey: NFTZBSOZGOAIBX-UHFFFAOYSA-N
• INCHI: 1S/C16H23NO2S/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)20-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• Molecular Weight: 293.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Carbamate esters Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Aryl thioether - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Thioether - Sulfenyl compound - Azacycle - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

Chemical and Physical Properties

• Molecular Weight: 293.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 293.145 Da
• Monoisotopic Mass: 293.145 Da
• Topological Polar Surface Area: 54.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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