5-bromo-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]aniline , CAS No.1019453-67-8

CAS: 1019453-67-8 Cat. No.: B1258847 Molecular Weight: 286.15 EC Number: 155-099-4 PubChem CID: 28401538

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=NN=N1)SC2=C(C=C(C=C2)Br)N
• IUPAC Name: 5-bromo-2-(1-methyltetrazol-5-yl)sulfanylaniline
• InChIKey: UYWGGGQHYYUZPJ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrN5S/c1-14-8(11-12-13-14)15-7-3-2-5(9)4-6(7)10/h2-4H,10H2,1H3
• Isomeric SMILES: CN1C(=NN=N1)SC2=C(C=C(C=C2)Br)N
• PubChem CID: 28401538
• Molecular Weight: 286.15

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: Diarylthioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Bromobenzenes Aryl bromides Tetrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tetrazole - Azole - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 286.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 284.968 Da
• Monoisotopic Mass: 284.968 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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