Thiochromanon 1，1-Dioxid - ≥95% , CAS No.19446-96-9

CAS: 19446-96-9 Cat. No.: T697485 Summenformel: C₉H₈O₃S Molekulargewicht: 196.22 EG-Nummer: 980-138-4 PubChem CID: 345951

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

ALogP

0.6

Namen und Kennungen

Kanonisches Lächeln

C1CS(=O)(=O)C2=CC=CC=C2C1=O

IUPAC Name

1,1-dioxo-2,3-dihydrothiochromen-4-one

InChIKey

NNJAUTBXMFSABH-UHFFFAOYSA-N

INCHI

1S/C9H8O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4H,5-6H2

Isomere SMILES

C1CS(=O)(=O)C2=CC=CC=C2C1=O

PubChem CID

345951

Molekulargewicht

196.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Aryl alkyl ketones Thiopyrans Benzenoids Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl alkyl ketone - Aryl ketone - Benzenoid - Thiopyran - Sulfone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

Pseudomonas fluorescens (1630 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 196.220 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.019 Da
• Monoisotopic Mass: 196.019 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 312.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 19446-96-9, the molecular formula is C9H8O3S, and the molecular weight is 196.22 g/mol. InChIKey NNJAUTBXMFSABH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.