1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone

C12H19OS+ — CID 21020799

IUPAC1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)C1=CCCCC1
InChIInChI=1S/C12H19OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6H,1-5,7-10H2/q+1
InChIKeyIDAKVEDIWSOUJL-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.47
Rot. Bonds3

About 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone

1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 21020799) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID21020799
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)C1=CCCCC1
InChIInChI=1S/C12H19OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6H,1-5,7-10H2/q+1
InChIKeyIDAKVEDIWSOUJL-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone (CID 21020799) is 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is IDAKVEDIWSOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6H,1-5,7-10H2/q+1.
What are the key properties of 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 211.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 21020799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).