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

C9H17O2S+ — CID 18547565

IUPAC1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C9H17O2S/c1-2-3-9(10)8-12-6-4-11-5-7-12/h2-8H2,1H3/q+1
InChIKeyTWQCYORDFJBJQY-UHFFFAOYSA-N
MW189.30 g/mol
LogP1.00
Rot. Bonds4

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

1-(1,4-oxathian-4-ium-4-yl)pentan-2-one (PubChem CID 18547565) has the molecular formula C9H17O2S+ and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
PubChem CID18547565
Molecular FormulaC9H17O2S+
Molecular Weight189.30 g/mol
Exact Mass189.09
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C9H17O2S/c1-2-3-9(10)8-12-6-4-11-5-7-12/h2-8H2,1H3/q+1
InChIKeyTWQCYORDFJBJQY-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one (CID 18547565) is 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one is CCCC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The InChIKey is TWQCYORDFJBJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O2S/c1-2-3-9(10)8-12-6-4-11-5-7-12/h2-8H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
1-(1,4-oxathian-4-ium-4-yl)pentan-2-one has a molecular weight of 189.30 g/mol, XLogP of 1.00, 4 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)pentan-2-one is sourced from PubChem (CID 18547565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).