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

CAS: 36165-01-2 Cat. No.: L1248485 Formula: C₆H₁₀O₃S Peso molecolare: 162.21 Numero EC: 859-870-2 PubChem CID: 15620167

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C1CCS(=O)(=O)CC(=O)C1
• PubChem CID: 15620167
• Peso molecolare: 162.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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