2-methyl-2H-1,2,3,4-tetrazole-5-thiol , CAS No.42150-25-4

CAS: 42150-25-4 Cat. No.: M1357793 Peso molecular: 116.14 Número EC: 878-056-8 PubChem CID: 19994053

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1NC(=S)N=N1
• IUPAC Name: 2-methyl-1H-tetrazole-5-thione
• InChIKey: RLRIYDBAFPKSRC-UHFFFAOYSA-N
• INCHI: 1S/C2H4N4S/c1-6-4-2(7)3-5-6/h1H3,(H,4,7)
• Isómeros SMILES: CN1NC(=S)N=N1
• PubChem CID: 19994053
• Peso molecular: 116.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Tetrazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 116.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 116.016 Da
• Monoisotopic Mass: 116.016 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 119.000
• 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