MS-1584 - ≥90% , CAS No.56944-67-3

CAS: 56944-67-3 Cat. No.: M1326057 Molecular Weight: 258.79 PubChem CID: 3694010

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: CSC(=CC(=O)C1=CC=CC=C1Cl)SC
• IUPAC Name: 1-(2-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• InChIKey: MNKQALXLMAXQAL-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClOS2/c1-14-11(15-2)7-10(13)8-5-3-4-6-9(8)12/h3-7H,1-2H3
• Isomeric SMILES: CSC(=CC(=O)C1=CC=CC=C1Cl)SC
• PubChem CID: 3694010
• Molecular Weight: 258.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Chlorobenzenes Vinylogous thioesters Aryl chlorides Vinylogous halides Enones Acryloyl compounds Ketene acetals Sulfenyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous thioester - Acryloyl-group - Vinylogous halide - Enone - Alpha,beta-unsaturated ketone - Ketone - Ketene acetal or derivatives - Sulfenyl compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 258.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.994 Da
• Monoisotopic Mass: 257.994 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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