4-methyl-1,4-oxathian-4-ium

C5H11OS+ — CID 22944851

IUPAC4-methyl-1,4-oxathian-4-ium
SMILESC[S+]1CCOCC1
InChIInChI=1S/C5H11OS/c1-7-4-2-6-3-5-7/h2-5H2,1H3/q+1
InChIKeyRBUSXXZZLBPIJP-UHFFFAOYSA-N
MW119.21 g/mol
LogP0.26
Rot. Bonds

About 4-methyl-1,4-oxathian-4-ium

4-methyl-1,4-oxathian-4-ium (PubChem CID 22944851) has the molecular formula C5H11OS+ and a molecular weight of 119.21 g/mol. Its IUPAC name is 4-methyl-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-methyl-1,4-oxathian-4-ium
PubChem CID22944851
Molecular FormulaC5H11OS+
Molecular Weight119.21 g/mol
Exact Mass119.05
IUPAC Name4-methyl-1,4-oxathian-4-ium
SMILESC[S+]1CCOCC1
InChIInChI=1S/C5H11OS/c1-7-4-2-6-3-5-7/h2-5H2,1H3/q+1
InChIKeyRBUSXXZZLBPIJP-UHFFFAOYSA-N
XLogP0.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.21
LogP ≤ 50.26
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-methyl-1,4-oxathian-4-ium?
The IUPAC name of 4-methyl-1,4-oxathian-4-ium (CID 22944851) is 4-methyl-1,4-oxathian-4-ium.
What is the SMILES notation for 4-methyl-1,4-oxathian-4-ium?
The canonical SMILES for 4-methyl-1,4-oxathian-4-ium is C[S+]1CCOCC1.
What is the InChIKey of 4-methyl-1,4-oxathian-4-ium?
The InChIKey is RBUSXXZZLBPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11OS/c1-7-4-2-6-3-5-7/h2-5H2,1H3/q+1.
What are the key properties of 4-methyl-1,4-oxathian-4-ium?
4-methyl-1,4-oxathian-4-ium has a molecular weight of 119.21 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-oxathian-4-ium is sourced from PubChem (CID 22944851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).