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

C11H21O2S+ — CID 18547568

IUPAC1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
SMILESCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C11H21O2S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14/h2-10H2,1H3/q+1
InChIKeyFGSQAYAPDIFHOJ-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.78
Rot. Bonds6

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

1-(1,4-oxathian-4-ium-4-yl)heptan-2-one (PubChem CID 18547568) has the molecular formula C11H21O2S+ and a molecular weight of 217.35 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
PubChem CID18547568
Molecular FormulaC11H21O2S+
Molecular Weight217.35 g/mol
Exact Mass217.13
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
SMILESCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C11H21O2S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14/h2-10H2,1H3/q+1
InChIKeyFGSQAYAPDIFHOJ-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.78
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)heptan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one (CID 18547568) is 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one is CCCCCC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
The InChIKey is FGSQAYAPDIFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O2S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14/h2-10H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
1-(1,4-oxathian-4-ium-4-yl)heptan-2-one has a molecular weight of 217.35 g/mol, XLogP of 1.78, 6 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)heptan-2-one is sourced from PubChem (CID 18547568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).