NSC 42025 , CAS No.4786-71-4

CAS: 4786-71-4 Cat. No.: N669812 Formula: C₆H₇N₂S₂Br Peso molecolare: 251.2 PubChem CID: 237934

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.6

Nomi e identificatori

Sorrisi canonici

CSC1C(Br)=C(SC)N=CN=1

IUPAC Name

5-bromo-4,6-bis(methylsulfanyl)pyrimidine

InChIKey

LNYVVNUKJIXMDM-UHFFFAOYSA-N

INCHI

1S/C6H7BrN2S2/c1-10-5-4(7)6(11-2)9-3-8-5/h3H,1-2H3

Isomeri SMILES

CSC1=C(C(=NC=N1)SC)Br

PubChem CID

237934

Peso molecolare

251.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Halopyrimidines Alkylarylthioethers Aryl bromides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 251.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.923 Da
• Monoisotopic Mass: 249.923 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 113.000
• 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