Thiochroman-3-one - ≥95% , CAS No.16895-58-2

CAS: 16895-58-2 Cat. No.: T724751 Fórmula: C₉H₈OS Peso molecular: 164.23 PubChem CID: 10464661

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

• ALogP: 1.9

Nomes e identificadores

• Sorrisos canónicos: C1C(=O)CSC2=CC=CC=C21
• IUPAC Name: 4H-thiochromen-3-one
• InChIKey: KLYMTKVJYHTFIA-UHFFFAOYSA-N
• INCHI: 1S/C9H8OS/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4H,5-6H2
• SMILES isoméricas: C1C(=O)CSC2=CC=CC=C21
• PubChem CID: 10464661
• Peso molecular: 164.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Alkylarylthioethers Thiopyrans Benzenoids Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - Benzothiopyran - 1-benzothiopyran - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Cyclic ketone - Ketone - Thioether - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 164.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.03 Da
• Monoisotopic Mass: 164.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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