3-(Morpholine-4-carbonyl)isothiochromen-1-one , CAS No.627487-28-9

CAS: 627487-28-9 Cat. No.: M965905 Molecular Weight: 275.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC3=CC=CC=C3C(=O)S2
• IUPAC Name: 3-(morpholine-4-carbonyl)isothiochromen-1-one
• InChIKey: ZBMRFYXOBATPTC-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO3S/c16-13(15-5-7-18-8-6-15)12-9-10-3-1-2-4-11(10)14(17)19-12/h1-4,9H,5-8H2
• Molecular Weight: 275.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isothiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isothiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiochromenes
• Alternative Parents: Morpholine carboxylic acids and derivatives 2-benzothiopyrans 2-heteroaryl carboxamides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Carbothioic S-lactones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isothiochromene - Morpholine-4-carboxylic acid or derivatives - Benzothiopyran - 2-benzothiopyran - 2-heteroaryl carboxamide - Morpholine - Oxazinane - Benzenoid - Carbothioic s-lactone - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Dialkyl ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiochromenes. These are organic heterocyclic compounds containing an isothiochromene moiety.
• 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: 275.320 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 275.062 Da
• Monoisotopic Mass: 275.062 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 415.000
• 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