(4-Chlorophenyl){4-hydroxy-4-[(phenylsulfanyl)methyl]piperidino}methanone , CAS No.478248-09-8

CAS: 478248-09-8 Cat. No.: C1261198 Molecular Weight: 361.89 PubChem CID: 1489027

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(CSC2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: (4-chlorophenyl)-[4-hydroxy-4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
• InChIKey: SQTXYLBEXRZVPT-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClNO2S/c20-16-8-6-15(7-9-16)18(22)21-12-10-19(23,11-13-21)14-24-17-4-2-1-3-5-17/h1-9,23H,10-14H2
• Isomeric SMILES: C1CN(CCC1(CSC2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl
• PubChem CID: 1489027
• Molecular Weight: 361.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 4-halobenzoic acids and derivatives Benzamides Thiophenol ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Tertiary alcohols Sulfenyl compounds Azacyclic compounds Organochlorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Aryl thioether - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Piperidine - Aryl halide - Tertiary carboxylic acid amide - Tertiary alcohol - Carboxamide group - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 361.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 361.09 Da
• Monoisotopic Mass: 361.09 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 412.000
• 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