1,4,7-Trithiacyclononane (9S3) is a tridentate thioether ligand that can be used to prepare complexes with a wide variety of transition metal ions. These complexes often possess exceptional electronic and redox properties. 9S3 ligand reacts with palladium metal ion to form palladium(II) thioether complex, which is used as a catalyst in the C-H activation reactions. Manganese complex of 9S3 ligand is employed as a catalyst for the oxidation of olefins, alkanes, and alcohols.

Specifications

Synonyms

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Canonical Smiles	C1CSCCSCCS1
IUPAC Name	1,4,7-trithionane
InChIKey	PQNPKQVPJAHPSB-UHFFFAOYSA-N
INCHI	1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
Isomeric SMILES	C1CSCCSCCS1
PubChem CID	373835
Molecular Weight	180.34
Reaxy-Rn	1616445

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

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📊 Datasheet

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Not available
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organoheterocyclic compounds
Alternative Parents	Dialkylthioethers Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as organoheterocyclic compounds. These are compounds containing a ring with least one carbon atom and one non-carbon atom.
External Descriptors	saturated organic heteromonocyclic parent - crown thioether
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

3D Structure

Associated Targets(Human)

CCRF-CEM (65223 Activities)

Melt Point(°C)	84 °C
Molecular Weight	180.400 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.01 Da
Monoisotopic Mass	180.01 Da
Topological Polar Surface Area	75.900 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	45.100
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

1,4,7-Trithiacyclononane - ≥98% , CAS No.6573-11-1

Why this grade

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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