1-Chloro-9H-thioxanthen-9-one - ≥98% , CAS No.38605-72-0

CAS: 38605-72-0 Cat. No.: C698496 Molecular Weight: 246.71 PubChem CID: 618849

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC=C3Cl
• IUPAC Name: 1-chlorothioxanthen-9-one
• InChIKey: YNSNJGRCQCDRDM-UHFFFAOYSA-N
• INCHI: 1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC=C3Cl
• PubChem CID: 618849
• Molecular Weight: 246.71

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 Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen 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: 246.710 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 245.991 Da
• Monoisotopic Mass: 245.991 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• 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