4-{[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}morpholine , CAS No.328004-27-9

CAS: 328004-27-9 Cat. No.: M1229199 Molecular Weight: 259.399

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NN=C(S1)SCC(=O)N2CCOCC2
• IUPAC Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
• InChIKey: WCMWFDWDRJFPBG-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2S2/c1-7-10-11-9(16-7)15-6-8(13)12-2-4-14-5-3-12/h2-6H2,1H3
• Molecular Weight: 259.399

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 Morpholines Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Morpholine - Oxazinane - Azole - Tertiary carboxylic acid amide - Thiadiazole - Heteroaromatic compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - 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: 259.399 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 259.045 Da
• Monoisotopic Mass: 259.045 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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