5-{[1-(2-Chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine , CAS No.540515-51-3

CAS: 540515-51-3 Cat. No.: C1333386 PubChem CID: 587037

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1Cl)SC2=NN=C(S2)N
• IUPAC Name: 5-[1-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
• InChIKey: SHPPWRBIXFGFBY-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClN3S2/c1-6(7-4-2-3-5-8(7)11)15-10-14-13-9(12)16-10/h2-6H,1H3,(H2,12,13)
• Isomeric SMILES: CC(C1=CC=CC=C1Cl)SC2=NN=C(S2)N
• PubChem CID: 587037

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Chlorobenzenes Alkylarylthioethers 2-amino-5-substituted-1,3,4-thiadiazoles Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiadiazole - Azole - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Molecular Weight: 271.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 271 Da
• Monoisotopic Mass: 271 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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