5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol

C13H23OS+ — CID 58718092

IUPAC5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
SMILESCC1(C)CC(C[S+]2CCCC2)=CC(O)C1
InChIInChI=1S/C13H23OS/c1-13(2)8-11(7-12(14)9-13)10-15-5-3-4-6-15/h7,12,14H,3-6,8-10H2,1-2H3/q+1
InChIKeyJHCFALQDVSEURP-UHFFFAOYSA-N
MW227.39 g/mol
LogP2.51
Rot. Bonds2

About 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol

5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol (PubChem CID 58718092) has the molecular formula C13H23OS+ and a molecular weight of 227.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
PubChem CID58718092
Molecular FormulaC13H23OS+
Molecular Weight227.39 g/mol
Exact Mass227.15
IUPAC Name5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
SMILESCC1(C)CC(C[S+]2CCCC2)=CC(O)C1
InChIInChI=1S/C13H23OS/c1-13(2)8-11(7-12(14)9-13)10-15-5-3-4-6-15/h7,12,14H,3-6,8-10H2,1-2H3/q+1
InChIKeyJHCFALQDVSEURP-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Methyl-5-methylsulfanylmethyl-3-thiabicyclo[3.3.1]non-7-en-6-ol
CID 129742462
5,5-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
CID 116627292
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
3,5,5-Trimethyl-1-(methylsulfanylmethyl)cyclohex-2-en-1-ol
CID 13545295
2-Tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
CID 19598157
3-Methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol
CID 57322813
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
5,5-Dimethyl-3-[(1-methylthiolan-1-yl)methyl]cyclohex-2-en-1-ol
CID 123301958
2-Methyl-1-[1-(1-methylthiolan-1-yl)cyclopropyl]pent-2-en-1-ol
CID 123971964
4-Methyl-1-(3-methylhexan-3-ylsulfanyl)hex-4-en-3-ol
CID 137545736
6-Tert-butyl-4-(5-tert-butyl-4-hydroxy-1,2,5-trimethylcyclohex-2-en-1-yl)sulfanyl-3,4,6-trimethylcyclohex-2-en-1-ol
CID 139938457
Dibutyl-[(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl]sulfanium
CID 145778214

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol?
The IUPAC name of 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol (CID 58718092) is 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol?
The canonical SMILES for 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol is CC1(C)CC(C[S+]2CCCC2)=CC(O)C1.
What is the InChIKey of 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol?
The InChIKey is JHCFALQDVSEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23OS/c1-13(2)8-11(7-12(14)9-13)10-15-5-3-4-6-15/h7,12,14H,3-6,8-10H2,1-2H3/q+1.
What are the key properties of 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol?
5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol has a molecular weight of 227.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 58718092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).