3-(4-(Methylthio)phenyl)-2,3-dimorpholino-1-(thiophen-2-yl)propan-1-one , CAS No.622794-71-2

CAS: 622794-71-2 Cat. No.: M946296 Molecular Weight: 432.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC1=CC=C(C=C1)C(C(C(=O)C2=CC=CS2)N3CCOCC3)N4CCOCC4
• IUPAC Name: 3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-yl-1-thiophen-2-ylpropan-1-one
• InChIKey: RVWOGQDZEIQLTC-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O3S2/c1-28-18-6-4-17(5-7-18)20(23-8-12-26-13-9-23)21(24-10-14-27-15-11-24)22(25)19-3-2-16-29-19/h2-7,16,20-21H,8-15H2,1H3
• Molecular Weight: 432.600

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: Thiophenol ethers Aryl alkyl ketones Alkylarylthioethers Aralkylamines Morpholines Benzene and substituted derivatives Beta-amino ketones Thiophenes Alpha-amino ketones Heteroaromatic compounds Trialkylamines Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophenol ether - Aryl thioether - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Aralkylamine - Monocyclic benzene moiety - Beta-aminoketone - Morpholine - Oxazinane - Benzenoid - Heteroaromatic compound - Alpha-aminoketone - Thiophene - Ketone - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Sulfenyl compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen 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: 432.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 432.154 Da
• Monoisotopic Mass: 432.154 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1