3-Chloro-5-(4-methylbenzylsulfinyl)-1,2,4-thiadiazole - ≥97% , CAS No.845879-27-8

CAS: 845879-27-8 Cat. No.: C957898 Molecular Weight: 272.77 PubChem CID: 2761347

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CS(=O)C2=NC(=NS2)Cl
• IUPAC Name: 3-chloro-5-[(4-methylphenyl)methylsulfinyl]-1,2,4-thiadiazole
• InChIKey: KXQKHMPTGGKSMG-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2OS2/c1-7-2-4-8(5-3-7)6-16(14)10-12-9(11)13-15-10/h2-5H,6H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CS(=O)C2=NC(=NS2)Cl
• PubChem CID: 2761347
• Molecular Weight: 272.77

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl sulfoxides
• Alternative Parents: Toluenes Aryl chlorides Thiadiazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl sulfoxide - Toluene - Aryl chloride - Aryl halide - Azole - Thiadiazole - Heteroaromatic compound - Sulfoxide - Azacycle - Organoheterocyclic compound - Sulfinyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=organyl).
• 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: 272.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 271.984 Da
• Monoisotopic Mass: 271.984 Da
• Topological Polar Surface Area: 90.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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