3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one

C10H19O2S+ — CID 23547517

IUPAC3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O2S/c1-10(2,3)9(11)8-13-6-4-12-5-7-13/h4-8H2,1-3H3/q+1
InChIKeyZNLHHWSAEMBZTK-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.25
Rot. Bonds2

About 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one

3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one (PubChem CID 23547517) has the molecular formula C10H19O2S+ and a molecular weight of 203.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one
PubChem CID23547517
Molecular FormulaC10H19O2S+
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O2S/c1-10(2,3)9(11)8-13-6-4-12-5-7-13/h4-8H2,1-3H3/q+1
InChIKeyZNLHHWSAEMBZTK-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.25
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 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one (CID 23547517) is 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one is CC(C)(C)C(=O)C[S+]1CCOCC1.
What is the InChIKey of 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The InChIKey is ZNLHHWSAEMBZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2S/c1-10(2,3)9(11)8-13-6-4-12-5-7-13/h4-8H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one has a molecular weight of 203.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one is sourced from PubChem (CID 23547517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).