ST50189370 - ≥97% , CAS No.53760-57-9

CAS: 53760-57-9 Cat. No.: S1313703 Formula: C₁₄H₁₆N₂OS Peso molecolare: 260.36

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCCC1=CC(=O)NC(=N1)SCC2=CC=CC=C2
• IUPAC Name: 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one
• InChIKey: FAYRSRFFPOPDNK-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2OS/c1-2-6-12-9-13(17)16-14(15-12)18-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,16,17)
• Peso molecolare: 260.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Alkylarylthioethers Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 260.360 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 260.098 Da
• Monoisotopic Mass: 260.098 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 357.000
• 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

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 53760-57-9, the molecular formula is C14H16N2OS, and the molecular weight is 260.36 g/mol. InChIKey FAYRSRFFPOPDNK-UHFFFAOYSA-N.

What documentation is provided?

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