6-Mercaptonicotinonitrile - ≥96% , CAS No.27885-58-1

CAS: 27885-58-1 Cat. No.: M665312 Fórmula: C₆H₄N₂S Peso molecular: 136.17 Número EC: 830-136-3 PubChem CID: 16787282

GRADE & PURITY ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥96%

Nombres e identificadores

Pubchem Sid

508817310

Sonrisas canónicas

C1=CC(=S)NC=C1C#N

IUPAC Name

6-sulfanylidene-1H-pyridine-3-carbonitrile

InChIKey

LZYRRRJMTSOOJU-UHFFFAOYSA-N

INCHI

1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)

Isómeros SMILES

C1=CC(=S)NC=C1C#N

PubChem CID

16787282

Peso molecular

136.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dihydropyridines Thiolactams Heteroaromatic compounds Nitriles Azacyclic compounds Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Thiolactam - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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

Propiedades químicas y físicas

• Peso molecular: 136.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 136.01 Da
• Monoisotopic Mass: 136.01 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 241.000
• 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