1-cyclohexylethanone;dioxathiirane 3,3-dioxide

C8H14O5S — CID 71436930

IUPAC1-cyclohexylethanone;dioxathiirane 3,3-dioxide
SMILESCC(=O)C1CCCCC1.O=S1(=O)OO1
InChIInChI=1S/C8H14O.O4S/c1-7(9)8-5-3-2-4-6-8;1-5(2)3-4-5/h8H,2-6H2,1H3;
InChIKeyHJVBOGGFRATDIX-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.35
Rot. Bonds1

About 1-cyclohexylethanone;dioxathiirane 3,3-dioxide

1-cyclohexylethanone;dioxathiirane 3,3-dioxide (PubChem CID 71436930) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-cyclohexylethanone;dioxathiirane 3,3-dioxide.

Molecular Properties

Compound Name1-cyclohexylethanone;dioxathiirane 3,3-dioxide
PubChem CID71436930
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name1-cyclohexylethanone;dioxathiirane 3,3-dioxide
SMILESCC(=O)C1CCCCC1.O=S1(=O)OO1
InChIInChI=1S/C8H14O.O4S/c1-7(9)8-5-3-2-4-6-8;1-5(2)3-4-5/h8H,2-6H2,1H3;
InChIKeyHJVBOGGFRATDIX-UHFFFAOYSA-N
XLogP1.35
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethanone;dioxathiirane 3,3-dioxide?
The IUPAC name of 1-cyclohexylethanone;dioxathiirane 3,3-dioxide (CID 71436930) is 1-cyclohexylethanone;dioxathiirane 3,3-dioxide.
What is the SMILES notation for 1-cyclohexylethanone;dioxathiirane 3,3-dioxide?
The canonical SMILES for 1-cyclohexylethanone;dioxathiirane 3,3-dioxide is CC(=O)C1CCCCC1.O=S1(=O)OO1.
What is the InChIKey of 1-cyclohexylethanone;dioxathiirane 3,3-dioxide?
The InChIKey is HJVBOGGFRATDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.O4S/c1-7(9)8-5-3-2-4-6-8;1-5(2)3-4-5/h8H,2-6H2,1H3;.
What are the key properties of 1-cyclohexylethanone;dioxathiirane 3,3-dioxide?
1-cyclohexylethanone;dioxathiirane 3,3-dioxide has a molecular weight of 222.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethanone;dioxathiirane 3,3-dioxide is sourced from PubChem (CID 71436930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).