1Lambda6-thiepane-1,1,4-trione - ≥95% , CAS No.41511-88-0

CAS: 41511-88-0 Cat. No.: L1300726 Formula: C₆H₁₀O₃S Molecular Weight: 162.21 EC Number: 852-957-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1CC(=O)CCS(=O)(=O)C1

IUPAC Name

1,1-dioxothiepan-4-one

InChIKey

KDZIXNJWKFGGSI-UHFFFAOYSA-N

INCHI

1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2

Molecular Weight

162.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiepanes
• Alternative Parents: Sulfones Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiepane - Sulfone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur 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: 162.210 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.035 Da
• Monoisotopic Mass: 162.035 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 222.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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.

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

The CAS Number is 41511-88-0, the molecular formula is C6H10O3S, and the molecular weight is 162.21 g/mol. InChIKey KDZIXNJWKFGGSI-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.