3-Morpholin-4-yl-thiochromen-4-one , CAS No.895796-81-3

CAS: 895796-81-3 Cat. No.: M968073 PubChem CID: 7552658

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CSC3=CC=CC=C3C2=O
• IUPAC Name: 3-morpholin-4-ylthiochromen-4-one
• InChIKey: PUMVHOYXQZHZHK-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2S/c15-13-10-3-1-2-4-12(10)17-9-11(13)14-5-7-16-8-6-14/h1-4,9H,5-8H2
• Isomeric SMILES: C1COCCN1C2=CSC3=CC=CC=C3C2=O
• PubChem CID: 7552658

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: 1-benzothiopyrans Dialkylarylamines Morpholines Benzenoids Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Morpholine - Oxazinane - Benzenoid - Heteroaromatic compound - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• 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: 247.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.067 Da
• Monoisotopic Mass: 247.067 Da
• Topological Polar Surface Area: 54.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 336.000
• 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