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

C12H23O2S+ — CID 18547615

IUPAC1-(1,4-oxathian-4-ium-4-yl)octan-2-one
SMILESCCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O2S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15/h2-11H2,1H3/q+1
InChIKeyITFJGIQTUSOCKZ-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.17
Rot. Bonds7

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

1-(1,4-oxathian-4-ium-4-yl)octan-2-one (PubChem CID 18547615) has the molecular formula C12H23O2S+ and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)octan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)octan-2-one
PubChem CID18547615
Molecular FormulaC12H23O2S+
Molecular Weight231.38 g/mol
Exact Mass231.14
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)octan-2-one
SMILESCCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O2S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15/h2-11H2,1H3/q+1
InChIKeyITFJGIQTUSOCKZ-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)octan-2-one (CID 18547615) is 1-(1,4-oxathian-4-ium-4-yl)octan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)octan-2-one is CCCCCCC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The InChIKey is ITFJGIQTUSOCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O2S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15/h2-11H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
1-(1,4-oxathian-4-ium-4-yl)octan-2-one has a molecular weight of 231.38 g/mol, XLogP of 2.17, 7 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)octan-2-one is sourced from PubChem (CID 18547615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).