1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone

C10H18O4S — CID 174965560

IUPAC1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone
SMILESC1COCCO1.CC(=O)C1CCOC1S
InChIInChI=1S/C6H10O2S.C4H8O2/c1-4(7)5-2-3-8-6(5)9;1-2-6-4-3-5-1/h5-6,9H,2-3H2,1H3;1-4H2
InChIKeyRPBOCCVNYMHQKI-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.90
Rot. Bonds1

About 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone

1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone (PubChem CID 174965560) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone.

Molecular Properties

Compound Name1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone
PubChem CID174965560
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone
SMILESC1COCCO1.CC(=O)C1CCOC1S
InChIInChI=1S/C6H10O2S.C4H8O2/c1-4(7)5-2-3-8-6(5)9;1-2-6-4-3-5-1/h5-6,9H,2-3H2,1H3;1-4H2
InChIKeyRPBOCCVNYMHQKI-UHFFFAOYSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone?
The IUPAC name of 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone (CID 174965560) is 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone.
What is the SMILES notation for 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone?
The canonical SMILES for 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone is C1COCCO1.CC(=O)C1CCOC1S.
What is the InChIKey of 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone?
The InChIKey is RPBOCCVNYMHQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S.C4H8O2/c1-4(7)5-2-3-8-6(5)9;1-2-6-4-3-5-1/h5-6,9H,2-3H2,1H3;1-4H2.
What are the key properties of 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone?
1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone has a molecular weight of 234.32 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone is sourced from PubChem (CID 174965560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).