1-(1,4-oxathian-4-ium-4-yl)propan-2-one

C7H13O2S+ — CID 18547534

IUPAC1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C7H13O2S/c1-7(8)6-10-4-2-9-3-5-10/h2-6H2,1H3/q+1
InChIKeyZRFTXKMIWSBOQT-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.22
Rot. Bonds2

About 1-(1,4-oxathian-4-ium-4-yl)propan-2-one

1-(1,4-oxathian-4-ium-4-yl)propan-2-one (PubChem CID 18547534) has the molecular formula C7H13O2S+ and a molecular weight of 161.25 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)propan-2-one
PubChem CID18547534
Molecular FormulaC7H13O2S+
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C7H13O2S/c1-7(8)6-10-4-2-9-3-5-10/h2-6H2,1H3/q+1
InChIKeyZRFTXKMIWSBOQT-UHFFFAOYSA-N
XLogP0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,4-oxathian-4-ium-4-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)propan-2-one (CID 18547534) is 1-(1,4-oxathian-4-ium-4-yl)propan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)propan-2-one is CC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The InChIKey is ZRFTXKMIWSBOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2S/c1-7(8)6-10-4-2-9-3-5-10/h2-6H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
1-(1,4-oxathian-4-ium-4-yl)propan-2-one has a molecular weight of 161.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-4-ium-4-yl)propan-2-one is sourced from PubChem (CID 18547534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).