2,3-Dihydro-6-methoxy-4H-1-benzothiopyran-4-one - ≥95% , CAS No.13735-11-0

CAS: 13735-11-0 Cat. No.: D1055828 Molecular Weight: 194.25 EC Number: 969-269-8 PubChem CID: 10559726

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)SCCC2=O
• IUPAC Name: 6-methoxy-2,3-dihydrothiochromen-4-one
• InChIKey: ZOTKXOURMMKHFC-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2S/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)SCCC2=O
• PubChem CID: 10559726
• Molecular Weight: 194.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Aryl alkyl ketones Anisoles Alkylarylthioethers Alkyl aryl ethers Vinylogous thioesters Thiopyrans Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Vinylogous thioester - Benzenoid - Thiopyran - Ketone - Ether - Thioether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane 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: 194.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.04 Da
• Monoisotopic Mass: 194.04 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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