1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone

C12H19OS+ — CID 23534998

IUPAC1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CC([S+]2CCCC2)CCC1
InChIInChI=1S/C12H19OS/c1-10(13)11-5-4-6-12(9-11)14-7-2-3-8-14/h9,12H,2-8H2,1H3/q+1
InChIKeyLKYSNUJGNOOUQV-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.47
Rot. Bonds2

About 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone

1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone (PubChem CID 23534998) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone
PubChem CID23534998
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CC([S+]2CCCC2)CCC1
InChIInChI=1S/C12H19OS/c1-10(13)11-5-4-6-12(9-11)14-7-2-3-8-14/h9,12H,2-8H2,1H3/q+1
InChIKeyLKYSNUJGNOOUQV-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone (CID 23534998) is 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone is CC(=O)C1=CC([S+]2CCCC2)CCC1.
What is the InChIKey of 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone?
The InChIKey is LKYSNUJGNOOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c1-10(13)11-5-4-6-12(9-11)14-7-2-3-8-14/h9,12H,2-8H2,1H3/q+1.
What are the key properties of 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone?
1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone has a molecular weight of 211.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thiolan-1-ium-1-yl)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 23534998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).