1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone

C12H19O2S+ — CID 21040562

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)C1CC2CCC1O2
InChIInChI=1S/C12H19O2S/c13-11(8-15-5-1-2-6-15)10-7-9-3-4-12(10)14-9/h9-10,12H,1-8H2/q+1
InChIKeyYUVXTTBZSCCDDI-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.54
Rot. Bonds3

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 21040562) has the molecular formula C12H19O2S+ and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID21040562
Molecular FormulaC12H19O2S+
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)C1CC2CCC1O2
InChIInChI=1S/C12H19O2S/c13-11(8-15-5-1-2-6-15)10-7-9-3-4-12(10)14-9/h9-10,12H,1-8H2/q+1
InChIKeyYUVXTTBZSCCDDI-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.54
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-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone (CID 21040562) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)C1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is YUVXTTBZSCCDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2S/c13-11(8-15-5-1-2-6-15)10-7-9-3-4-12(10)14-9/h9-10,12H,1-8H2/q+1.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 227.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 21040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).