2-[(5-Oxo-2-pyrrolidinyl)sulfanyl]acetic acid - ≥90% , CAS No.106040-00-0

CAS: 106040-00-0 Cat. No.: O1292784 Molecular Weight: 175.21 PubChem CID: 3712406

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC1SCC(=O)O
• IUPAC Name: 2-(5-oxopyrrolidin-2-yl)sulfanylacetic acid
• InChIKey: QOPHSAZRWBCIQA-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO3S/c8-4-1-2-5(7-4)11-3-6(9)10/h5H,1-3H2,(H,7,8)(H,9,10)
• Isomeric SMILES: C1CC(=O)NC1SCC(=O)O
• PubChem CID: 3712406
• Molecular Weight: 175.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Thiohemiaminal derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Heterocyclic fatty acid - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Sulfenyl compound - Hemithioaminal - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• 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: 175.210 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 175.03 Da
• Monoisotopic Mass: 175.03 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1