2-(Methylthio)-5-nitropyrimidine - ≥97% , CAS No.14001-70-8

CAS: 14001-70-8 Cat. No.: N696916 Molecular Weight: 171.18 PubChem CID: 258576

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C(C=N1)[N+](=O)[O-]
• IUPAC Name: 2-methylsulfanyl-5-nitropyrimidine
• InChIKey: APNBIRVIHOWZRZ-UHFFFAOYSA-N
• INCHI: 1S/C5H5N3O2S/c1-11-5-6-2-4(3-7-5)8(9)10/h2-3H,1H3
• Isomeric SMILES: CSC1=NC=C(C=N1)[N+](=O)[O-]
• PubChem CID: 258576
• Molecular Weight: 171.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Nitroaromatic compounds Alkylarylthioethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Nitroaromatic compound - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Molecular Weight: 171.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 171.01 Da
• Monoisotopic Mass: 171.01 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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