1-((5-Sulfanyl-1,3,4-oxadiazol-2-yl)methyl)pyrrolidin-2-one - ≥98% , CAS No.160758-18-9

CAS: 160758-18-9 Cat. No.: S1280416 Molecular Weight: 199.23 EC Number: 899-762-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1)CC2=NNC(=S)O2
• IUPAC Name: 1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
• InChIKey: KEFULOLFGBVEJN-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2S/c11-6-2-1-3-10(6)4-5-8-9-7(13)12-5/h1-4H2,(H,9,13)
• Molecular Weight: 199.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-2-ones Tertiary carboxylic acid amides Heteroaromatic compounds 1,3,4-oxadiazoles Lactams Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. 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: 199.230 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.042 Da
• Monoisotopic Mass: 199.042 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 289.000
• 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