Propan-2-yl 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylate , CAS No.622352-16-3

CAS: 622352-16-3 Cat. No.: P1009759 Molecular Weight: 308.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C1=CC2=C(C(=C(C=C2)OC)OC)C(=O)S1
• IUPAC Name: propan-2-yl 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylate
• InChIKey: NIZDVLBOZYTKHU-UHFFFAOYSA-N
• INCHI: 1S/C15H16O5S/c1-8(2)20-14(16)11-7-9-5-6-10(18-3)13(19-4)12(9)15(17)21-11/h5-8H,1-4H3
• Molecular Weight: 308.400

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: 2-benzothiopyrans Anisoles Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Carbothioic S-lactones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isothiochromene - 2-benzothiopyran - Benzothiopyran - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Vinylogous ester - Carbothioic s-lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - 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: 308.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 308.072 Da
• Monoisotopic Mass: 308.072 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 445.000
• 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