1,4-oxathian-4-ium

C4H9OS+ — CID 23504425

IUPAC1,4-oxathian-4-ium
SMILESC1C[SH+]CCO1
InChIInChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2/p+1
InChIKeyJBYHSSAVUBIJMK-UHFFFAOYSA-O
MW105.18 g/mol
LogP-0.17
Rot. Bonds

About 1,4-oxathian-4-ium

1,4-oxathian-4-ium (PubChem CID 23504425) has the molecular formula C4H9OS+ and a molecular weight of 105.18 g/mol. Its IUPAC name is 1,4-oxathian-4-ium.

Molecular Properties

Compound Name1,4-oxathian-4-ium
PubChem CID23504425
Molecular FormulaC4H9OS+
Molecular Weight105.18 g/mol
Exact Mass105.04
IUPAC Name1,4-oxathian-4-ium
SMILESC1C[SH+]CCO1
InChIInChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2/p+1
InChIKeyJBYHSSAVUBIJMK-UHFFFAOYSA-O
XLogP-0.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-4-ium?
The IUPAC name of 1,4-oxathian-4-ium (CID 23504425) is 1,4-oxathian-4-ium.
What is the SMILES notation for 1,4-oxathian-4-ium?
The canonical SMILES for 1,4-oxathian-4-ium is C1C[SH+]CCO1.
What is the InChIKey of 1,4-oxathian-4-ium?
The InChIKey is JBYHSSAVUBIJMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2/p+1.
What are the key properties of 1,4-oxathian-4-ium?
1,4-oxathian-4-ium has a molecular weight of 105.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-4-ium is sourced from PubChem (CID 23504425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).