1Lambda6-thiepane-1,1,3-trione , CAS No.36165-01-2

CAS: 36165-01-2 Cat. No.: L1248485 Summenformel: C₆H₁₀O₃S Molekulargewicht: 162.21 EG-Nummer: 859-870-2 PubChem CID: 15620167

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1CCS(=O)(=O)CC(=O)C1
• IUPAC Name: 1,1-dioxothiepan-3-one
• InChIKey: YZZMNMCXPNZNIU-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3S/c7-6-3-1-2-4-10(8,9)5-6/h1-5H2
• Isomere SMILES: C1CCS(=O)(=O)CC(=O)C1
• PubChem CID: 15620167
• Molekulargewicht: 162.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 162.210 g/mol
• XLogP3: -0.100
• 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