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

C10H15OS+ — CID 21020830

IUPAC6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=CCCC1[S+]1CCCC1
InChIInChI=1S/C10H15OS/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1,5,10H,2-4,6-8H2/q+1
InChIKeySALOCNBJAVLIMZ-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.69
Rot. Bonds1

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

6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (PubChem CID 21020830) has the molecular formula C10H15OS+ and a molecular weight of 183.30 g/mol. Its IUPAC name is 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
PubChem CID21020830
Molecular FormulaC10H15OS+
Molecular Weight183.30 g/mol
Exact Mass183.08
IUPAC Name6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=CCCC1[S+]1CCCC1
InChIInChI=1S/C10H15OS/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1,5,10H,2-4,6-8H2/q+1
InChIKeySALOCNBJAVLIMZ-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.69
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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Related Compounds

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CID 12370590
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CID 101472975
7-Oxotetrahydrobenzo[b]thiophene
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1,5-Dithiaspiro[5.5]undec-10-en-9-one
CID 13723325
1,5-Dithiaspiro[5.5]undec-9-en-11-one
CID 134937860
6-(Methylsulfanyl)cyclohex-2-en-1-one
CID 13181046
2-Propylsulfanylcyclopent-2-en-1-one
CID 19607085
2-Hex-5-enylsulfanylcyclopent-2-en-1-one
CID 20380378
2-Butylsulfanylcyclopent-2-en-1-one
CID 20380405
1-(Cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
CID 21020799
5,6,7,7a-tetrahydro-2H-1-benzothiophen-4-one
CID 21819944
7,7a-dihydro-3aH-1-benzothiophen-4-one
CID 22473999

Frequently Asked Questions

What is the IUPAC name of 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (CID 21020830) is 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is O=C1C=CCCC1[S+]1CCCC1.
What is the InChIKey of 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The InChIKey is SALOCNBJAVLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15OS/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1,5,10H,2-4,6-8H2/q+1.
What are the key properties of 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one has a molecular weight of 183.30 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 21020830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).