3-Nitro-2-pyridinethiol - ≥96% , CAS No.38240-29-8

CAS: 38240-29-8 Cat. No.: N120467 Molecular Weight: 156.16 EC Number: 684-480-2

GRADE & PURITY ≥96%

Synonyms

AC-22808 | AKOS000140600 | 3-Nitro-2-pyridinethiol | C5H4N2O2S | N1149 | 2(1H)-Pyridinethione, 3-nitro- | A26264 | DTXSID70191631 | InChI=1/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10) | 3-Nitropyridine-2-thiol, 96% | 3-nitropyridine-2-thiol | AMY1094

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-22808 | AKOS000140600 | 3-Nitro-2-pyridinethiol | C5H4N2O2S | N1149 | 2(1H)-Pyridinethione, 3-nitro- | A26264 | DTXSID70191631 | InChI=1/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H, (H, 6, 10) | 3-Nitropyridine-2-thiol, 96% | 3-nitropyridine-2-thiol | AMY1094

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504760216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760216
• Canonical Smiles: C1=CNC(=S)C(=C1)[N+](=O)[O-]
• IUPAC Name: 3-nitro-1H-pyridine-2-thione
• InChIKey: LKNPLDRVWHXGKZ-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
• Isomeric SMILES: C1=CNC(=S)C(=C1)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 156.16
• Reaxy-Rn: 1449408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1449408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Dihydropyridines Thiolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dihydropyridine - Hydropyridine - Pyridine - Thiolactam - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 169-175°C
• Molecular Weight: 156.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.999 Da
• Monoisotopic Mass: 155.999 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 239.000
• 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