5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one

C12H19OS+ — CID 23535074

IUPAC5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(C[S+]2CCCC2)C1
InChIInChI=1S/C12H19OS/c1-10-6-11(8-12(13)7-10)9-14-4-2-3-5-14/h8,10H,2-7,9H2,1H3/q+1
InChIKeyYMZSDECBUQRNPH-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.32
Rot. Bonds2

About 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one

5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one (PubChem CID 23535074) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one
PubChem CID23535074
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(C[S+]2CCCC2)C1
InChIInChI=1S/C12H19OS/c1-10-6-11(8-12(13)7-10)9-14-4-2-3-5-14/h8,10H,2-7,9H2,1H3/q+1
InChIKeyYMZSDECBUQRNPH-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one (CID 23535074) is 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one is CC1CC(=O)C=C(C[S+]2CCCC2)C1.
What is the InChIKey of 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is YMZSDECBUQRNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c1-10-6-11(8-12(13)7-10)9-14-4-2-3-5-14/h8,10H,2-7,9H2,1H3/q+1.
What are the key properties of 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one?
5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 23535074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).