Ethyl 2-[(5-phenyl-2-pyrimidinyl)sulfanyl]acetate - ≥90% , CAS No.58668-15-8

CAS: 58668-15-8 Cat. No.: E1261178 Molecular Weight: 274.34 PubChem CID: 1483987

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NC=C(C=N1)C2=CC=CC=C2
• IUPAC Name: ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylacetate
• InChIKey: XXCOHQKVDYDKFK-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O2S/c1-2-18-13(17)10-19-14-15-8-12(9-16-14)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• Isomeric SMILES: CCOC(=O)CSC1=NC=C(C=N1)C2=CC=CC=C2
• PubChem CID: 1483987
• Molecular Weight: 274.34

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: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - 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: 274.340 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 274.078 Da
• Monoisotopic Mass: 274.078 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 275.000
• 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