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

C10H19O2S+ — CID 18547573

IUPAC1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
SMILESCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O2S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13/h2-9H2,1H3/q+1
InChIKeyGBJDCQRCKFKNCU-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.39
Rot. Bonds5

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

1-(1,4-oxathian-4-ium-4-yl)hexan-2-one (PubChem CID 18547573) has the molecular formula C10H19O2S+ and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
PubChem CID18547573
Molecular FormulaC10H19O2S+
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
SMILESCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O2S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13/h2-9H2,1H3/q+1
InChIKeyGBJDCQRCKFKNCU-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.39
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)hexan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one (CID 18547573) is 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one is CCCCC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
The InChIKey is GBJDCQRCKFKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13/h2-9H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
1-(1,4-oxathian-4-ium-4-yl)hexan-2-one has a molecular weight of 203.33 g/mol, XLogP of 1.39, 5 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)hexan-2-one is sourced from PubChem (CID 18547573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).