4-ethyl-1,4-oxathian-4-ium

C6H13OS+ — CID 13087063

IUPAC4-ethyl-1,4-oxathian-4-ium
SMILESCC[S+]1CCOCC1
InChIInChI=1S/C6H13OS/c1-2-8-5-3-7-4-6-8/h2-6H2,1H3/q+1
InChIKeyYCDYFVFCHJMZDT-UHFFFAOYSA-N
MW133.24 g/mol
LogP0.65
Rot. Bonds1

About 4-ethyl-1,4-oxathian-4-ium

4-ethyl-1,4-oxathian-4-ium (PubChem CID 13087063) has the molecular formula C6H13OS+ and a molecular weight of 133.24 g/mol. Its IUPAC name is 4-ethyl-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-ethyl-1,4-oxathian-4-ium
PubChem CID13087063
Molecular FormulaC6H13OS+
Molecular Weight133.24 g/mol
Exact Mass133.07
IUPAC Name4-ethyl-1,4-oxathian-4-ium
SMILESCC[S+]1CCOCC1
InChIInChI=1S/C6H13OS/c1-2-8-5-3-7-4-6-8/h2-6H2,1H3/q+1
InChIKeyYCDYFVFCHJMZDT-UHFFFAOYSA-N
XLogP0.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,4-oxathian-4-ium?
The IUPAC name of 4-ethyl-1,4-oxathian-4-ium (CID 13087063) is 4-ethyl-1,4-oxathian-4-ium.
What is the SMILES notation for 4-ethyl-1,4-oxathian-4-ium?
The canonical SMILES for 4-ethyl-1,4-oxathian-4-ium is CC[S+]1CCOCC1.
What is the InChIKey of 4-ethyl-1,4-oxathian-4-ium?
The InChIKey is YCDYFVFCHJMZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13OS/c1-2-8-5-3-7-4-6-8/h2-6H2,1H3/q+1.
What are the key properties of 4-ethyl-1,4-oxathian-4-ium?
4-ethyl-1,4-oxathian-4-ium has a molecular weight of 133.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,4-oxathian-4-ium is sourced from PubChem (CID 13087063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).