2-[[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone , CAS No.337505-38-1

CAS: 337505-38-1 Cat. No.: C1251540 Molecular Weight: 339.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CSC2=NN=C(O2)C3=CC=CC=C3Cl
• IUPAC Name: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
• InChIKey: CRTWCQZQKFVYTJ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClN3O3S/c15-11-4-2-1-3-10(11)13-16-17-14(21-13)22-9-12(19)18-5-7-20-8-6-18/h1-4H,5-9H2
• Molecular Weight: 339.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Chlorobenzenes Aryl chlorides Morpholines Tertiary carboxylic acid amides 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Oxadiazole - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Sulfenyl compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 339.800 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 339.044 Da
• Monoisotopic Mass: 339.044 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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