N-(3-Chloro-4-fluorophenyl)-2-((4-chlorophenyl)thio)acetamide , CAS No.303090-98-4

CAS: 303090-98-4 Cat. No.: N1021916 Molecular Weight: 330.21 EC Number: 684-094-4 PubChem CID: 589428

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)Cl
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)sulfanylacetamide
• InChIKey: IVSONCCKUMTPBT-UHFFFAOYSA-N
• INCHI: 1S/C14H10Cl2FNOS/c15-9-1-4-11(5-2-9)20-8-14(19)18-10-3-6-13(17)12(16)7-10/h1-7H,8H2,(H,18,19)
• Isomeric SMILES: C1=CC(=CC=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)Cl
• PubChem CID: 589428
• Molecular Weight: 330.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Thiophenol ethers N-arylamides Fluorobenzenes Chlorobenzenes Alkylarylthioethers Aryl fluorides Aryl chlorides Secondary carboxylic acid amides Sulfenyl compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Thiophenol ether - Aryl thioether - N-arylamide - Chlorobenzene - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Aryl chloride - Aryl fluoride - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic oxide - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 330.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 328.984 Da
• Monoisotopic Mass: 328.984 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• 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