4,5-Dichloro-3H-1,2-dithiol-3-one - Moligand™, ≥97% , CAS No.1192-52-5

CAS: 1192-52-5 Cat. No.: D769193 Molecular Weight: 187.07 Beilstein Registry Number: 1342220 EC Number: 214-754-5 PubChem CID: 14503

GRADE & PURITY Moligand™, ≥97%

Synonyms

Dichloro-1,2-dithiacyclopentenone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4,5-Dichloro-3H-1,2-dithiol-3-one (Dichloro-1,2-dithiacyclopentenone) is an E. coli FabH inhibitor (IC50: 2.9 µM). 4,5-Dichloro-3H-1,2-dithiol-3-one can be used as a slimicide in the manufacture of food-contact paper and paperboard.

Specifications

Synonyms

Dichloro-1, 2-dithiacyclopentenone

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1(=C(SSC1=O)Cl)Cl
• IUPAC Name: 4,5-dichlorodithiol-3-one
• InChIKey: QGSRKGWCQSATCL-UHFFFAOYSA-N
• INCHI: 1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
• Isomeric SMILES: C1(=C(SSC1=O)Cl)Cl
• WGK Germany: 3
• PubChem CID: 14503
• Molecular Weight: 187.07
• Beilstein: 1342220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: 1,2-dithiole-3-ones Vinylogous halides Heteroaromatic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-dithiole-3-one - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Dithiole - 1,2-dithiole - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
• 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

• Sensitivity: Moisture sensitive
• Flash Point(°F): 392 °F
• Flash Point(°C): 200 °C
• Molecular Weight: 187.100 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 185.877 Da
• Monoisotopic Mass: 185.877 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 165.000
• 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