1H-indazole-5-thiol - ≥95% , CAS No.569339-86-2

CAS: 569339-86-2 Cat. No.: H1057517 Formula: C₇H₆N₂S Peso molecolare: 150.2 Numero EC: 815-978-1 PubChem CID: 19708545

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC2=C(C=C1S)C=NN2
• IUPAC Name: 1H-indazole-5-thiol
• InChIKey: ZISLUPNINLZWRT-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2S/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)
• Isomeri SMILES: C1=CC2=C(C=C1S)C=NN2
• PubChem CID: 19708545
• Peso molecolare: 150.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Thiophenols Pyrazoles Heteroaromatic compounds Azacyclic compounds Thiols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole - Benzopyrazole - Thiophenol - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Arylthiol - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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: 150.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.025 Da
• Monoisotopic Mass: 150.025 Da
• Topological Polar Surface Area: 29.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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