5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol

C11H17F3OS — CID 116627292

IUPAC5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
SMILESCC1(C)CC(CCSC(F)(F)F)=CC(O)C1
InChIInChI=1S/C11H17F3OS/c1-10(2)6-8(5-9(15)7-10)3-4-16-11(12,13)14/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyBVACRYTZZJAAHN-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.74
Rot. Bonds3

About 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol

5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol (PubChem CID 116627292) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
PubChem CID116627292
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
SMILESCC1(C)CC(CCSC(F)(F)F)=CC(O)C1
InChIInChI=1S/C11H17F3OS/c1-10(2)6-8(5-9(15)7-10)3-4-16-11(12,13)14/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyBVACRYTZZJAAHN-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813996
3-[2-(Trifluoromethylsulfanyl)ethyl]cyclohept-2-en-1-ol
CID 107383568
3-[2-(Trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
CID 116627291
4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813997
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
3-Methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol
CID 57322813
5,5-Dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
CID 58718092
(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
Dibutyl-[(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl]sulfanium
CID 145778214
(1S,2R)-1-(cyclohexen-1-yl)-2-methyl-3-methylsulfanylpropan-1-ol
CID 12120002
5,5-Dimethyl-3-(2-methylsulfonylethyl)cyclohex-2-en-1-ol
CID 65174721

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol?
The IUPAC name of 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol (CID 116627292) is 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol?
The canonical SMILES for 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol is CC1(C)CC(CCSC(F)(F)F)=CC(O)C1.
What is the InChIKey of 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol?
The InChIKey is BVACRYTZZJAAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3OS/c1-10(2)6-8(5-9(15)7-10)3-4-16-11(12,13)14/h5,9,15H,3-4,6-7H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol?
5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol has a molecular weight of 254.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 116627292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).