4-ethyl-1,3,2-dioxathietane

C3H6O2S — CID 21282864

IUPAC4-ethyl-1,3,2-dioxathietane
SMILESCCC1OSO1
InChIInChI=1S/C3H6O2S/c1-2-3-4-6-5-3/h3H,2H2,1H3
InChIKeyXERDETLYBSAMMO-UHFFFAOYSA-N
MW106.15 g/mol
LogP1.33
Rot. Bonds1

About 4-ethyl-1,3,2-dioxathietane

4-ethyl-1,3,2-dioxathietane (PubChem CID 21282864) has the molecular formula C3H6O2S and a molecular weight of 106.15 g/mol. Its IUPAC name is 4-ethyl-1,3,2-dioxathietane.

Molecular Properties

Compound Name4-ethyl-1,3,2-dioxathietane
PubChem CID21282864
Molecular FormulaC3H6O2S
Molecular Weight106.15 g/mol
Exact Mass106.01
IUPAC Name4-ethyl-1,3,2-dioxathietane
SMILESCCC1OSO1
InChIInChI=1S/C3H6O2S/c1-2-3-4-6-5-3/h3H,2H2,1H3
InChIKeyXERDETLYBSAMMO-UHFFFAOYSA-N
XLogP1.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3,2-dioxathietane?
The IUPAC name of 4-ethyl-1,3,2-dioxathietane (CID 21282864) is 4-ethyl-1,3,2-dioxathietane.
What is the SMILES notation for 4-ethyl-1,3,2-dioxathietane?
The canonical SMILES for 4-ethyl-1,3,2-dioxathietane is CCC1OSO1.
What is the InChIKey of 4-ethyl-1,3,2-dioxathietane?
The InChIKey is XERDETLYBSAMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S/c1-2-3-4-6-5-3/h3H,2H2,1H3.
What are the key properties of 4-ethyl-1,3,2-dioxathietane?
4-ethyl-1,3,2-dioxathietane has a molecular weight of 106.15 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3,2-dioxathietane is sourced from PubChem (CID 21282864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).