3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one

C12H19OS+ — CID 23535041

IUPAC3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)C([S+]2CCCC2)C(C)C1
InChIInChI=1S/C12H19OS/c1-9-7-10(2)12(11(13)8-9)14-5-3-4-6-14/h8,10,12H,3-7H2,1-2H3/q+1
InChIKeyCKOIJPPWBQDIFW-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.32
Rot. Bonds1

About 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one

3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (PubChem CID 23535041) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
PubChem CID23535041
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)C([S+]2CCCC2)C(C)C1
InChIInChI=1S/C12H19OS/c1-9-7-10(2)12(11(13)8-9)14-5-3-4-6-14/h8,10,12H,3-7H2,1-2H3/q+1
InChIKeyCKOIJPPWBQDIFW-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.32
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 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (CID 23535041) is 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is CC1=CC(=O)C([S+]2CCCC2)C(C)C1.
What is the InChIKey of 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The InChIKey is CKOIJPPWBQDIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c1-9-7-10(2)12(11(13)8-9)14-5-3-4-6-14/h8,10,12H,3-7H2,1-2H3/q+1.
What are the key properties of 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 23535041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).