(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium

C11H21OS+ — CID 58718098

IUPAC(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
SMILESC[S+](C)CC1=CC(O)CC(C)(C)C1
InChIInChI=1S/C11H21OS/c1-11(2)6-9(8-13(3)4)5-10(12)7-11/h5,10,12H,6-8H2,1-4H3/q+1
InChIKeyFTVNQYSJIAYARU-UHFFFAOYSA-N
MW201.35 g/mol
LogP1.97
Rot. Bonds2

About (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium

(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium (PubChem CID 58718098) has the molecular formula C11H21OS+ and a molecular weight of 201.35 g/mol. Its IUPAC name is (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium.

Molecular Properties

Compound Name(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
PubChem CID58718098
Molecular FormulaC11H21OS+
Molecular Weight201.35 g/mol
Exact Mass201.13
IUPAC Name(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
SMILESC[S+](C)CC1=CC(O)CC(C)(C)C1
InChIInChI=1S/C11H21OS/c1-11(2)6-9(8-13(3)4)5-10(12)7-11/h5,10,12H,6-8H2,1-4H3/q+1
InChIKeyFTVNQYSJIAYARU-UHFFFAOYSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 51.97
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

Isophorol
CID 79016
3,6,6-Trimethyl-cyclohex-2-enol
CID 558613
Isophorol, (-)-
CID 6999727
(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
CID 71525225
Isophorol, (+)-
CID 6992208
3,4,4-Trimethyl-cyclohex-2-en-1-ol
CID 549793
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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium?
The IUPAC name of (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium (CID 58718098) is (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium.
What is the SMILES notation for (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium?
The canonical SMILES for (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium is C[S+](C)CC1=CC(O)CC(C)(C)C1.
What is the InChIKey of (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium?
The InChIKey is FTVNQYSJIAYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21OS/c1-11(2)6-9(8-13(3)4)5-10(12)7-11/h5,10,12H,6-8H2,1-4H3/q+1.
What are the key properties of (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium?
(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium has a molecular weight of 201.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium is sourced from PubChem (CID 58718098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).