1-(2-(Methylthio)pyrimidin-4-yl)ethanone - ≥95% , CAS No.496863-48-0

CAS: 496863-48-0 Cat. No.: M589258 Molecular Weight: 168.22 EC Number: 889-768-3

GRADE & PURITY ≥95%

Synonyms

4-Acetyl-2-(methylthio)pyrimidine | A827803 | Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- | DTXSID10470134 | 4-acetyl-2-methylthiopyrimidine | Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI) | 1-(2-Methylsulfanyl-pyrimidin-4-yl)-ethanone | 1-(2-methylsu

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Acetyl-2-(methylthio)pyrimidine | A827803 | Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- | DTXSID10470134 | 4-acetyl-2-methylthiopyrimidine | Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI) | 1-(2-Methylsulfanyl-pyrimidin-4-yl)-ethanone | 1-(2-methylsu

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=NC(=NC=C1)SC
• IUPAC Name: 1-(2-methylsulfanylpyrimidin-4-yl)ethanone
• InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
• Isomeric SMILES: CC(=O)C1=NC(=NC=C1)SC
• Molecular Weight: 168.22
• Reaxy-Rn: 11954751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11954751&ln=

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: Aryl alkyl ketones Alkylarylthioethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Aryl thioether - Aryl alkyl ketone - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - 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: 168.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.036 Da
• Monoisotopic Mass: 168.036 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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