HT1171 - ≥98% , CAS No.192880-96-9

CAS: 192880-96-9 Cat. No.: H964652 Formule: C₇H₄N₂O₄S₂ Poids moléculaire: 244.25 Numéro CE: 664-045-3 PubChem CID: 7012853

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1=C(C=C(S1)C2=NSC(=O)O2)[N+](=O)[O-]
• IUPAC Name: 5-(5-methyl-4-nitrothiophen-2-yl)-1,3,4-oxathiazol-2-one
• InChIKey: ILBBOKHACYTXRK-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O4S2/c1-3-4(9(11)12)2-5(14-3)6-8-15-7(10)13-6/h2H,1H3
• Isomères SMILES: CC1=C(C=C(S1)C2=NSC(=O)O2)[N+](=O)[O-]
• PubChem CID: 7012853
• Poids moléculaire: 244.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: Nitroaromatic compounds 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Azoles Organic thiocarbonic acid derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - Nitroaromatic compound - 2,3,5-trisubstituted thiophene - Azole - Heteroaromatic compound - C-nitro compound - Thiocarbonic acid derivative - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic oxide - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-position.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 244.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 243.961 Da
• Monoisotopic Mass: 243.961 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 340.000
• 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