3-chloro-N-(2-oxothiolan-3-yl)benzamide - ≥90% , CAS No.321521-88-4

CAS: 321521-88-4 Cat. No.: C934570 Molecular Weight: 255.72 PubChem CID: 2769116

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CSC(=O)C1NC(=O)C2=CC(=CC=C2)Cl
• IUPAC Name: 3-chloro-N-(2-oxothiolan-3-yl)benzamide
• InChIKey: KHBVEGRQSBKHQT-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2S/c12-8-3-1-2-7(6-8)10(14)13-9-4-5-16-11(9)15/h1-3,6,9H,4-5H2,(H,13,14)
• Isomeric SMILES: C1CSC(=O)C1NC(=O)C2=CC(=CC=C2)Cl
• PubChem CID: 2769116
• Molecular Weight: 255.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Thiolanes Carbothioic S-lactones Thiolactones Thioesters Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carbothioic s-lactone - Thiolane - Thiolactone - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Thiocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 255.720 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.012 Da
• Monoisotopic Mass: 255.012 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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