6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one

C12H19OS+ — CID 59824593

IUPAC6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=CCCC1CC[S+]1CCCC1
InChIInChI=1S/C12H19OS/c13-12-6-2-1-5-11(12)7-10-14-8-3-4-9-14/h2,6,11H,1,3-5,7-10H2/q+1
InChIKeyBQJNGHSULNYKES-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.32
Rot. Bonds3

About 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one

6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 59824593) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one
PubChem CID59824593
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=CCCC1CC[S+]1CCCC1
InChIInChI=1S/C12H19OS/c13-12-6-2-1-5-11(12)7-10-14-8-3-4-9-14/h2,6,11H,1,3-5,7-10H2/q+1
InChIKeyBQJNGHSULNYKES-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one (CID 59824593) is 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one is O=C1C=CCCC1CC[S+]1CCCC1.
What is the InChIKey of 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is BQJNGHSULNYKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c13-12-6-2-1-5-11(12)7-10-14-8-3-4-9-14/h2,6,11H,1,3-5,7-10H2/q+1.
What are the key properties of 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one?
6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 59824593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).