5-Ethyl-1,3,4-thiadiazol-2-ol , CAS No.1330756-14-3

CAS: 1330756-14-3 Cat. No.: E1309292 Peso molecular: 130.17 PubChem CID: 56737772

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC1=NNC(=O)S1
• IUPAC Name: 5-ethyl-3H-1,3,4-thiadiazol-2-one
• InChIKey: PDPCVHUXVHMHOP-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2OS/c1-2-3-5-6-4(7)8-3/h2H2,1H3,(H,6,7)
• Isómeros SMILES: CCC1=NNC(=O)S1
• PubChem CID: 56737772
• Peso molecular: 130.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiadiazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiadiazole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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: 130.169 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 130.02 Da
• Monoisotopic Mass: 130.02 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 143.000
• 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