4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene

C11H17F3OS — CID 143370127

IUPAC4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
SMILESCCC1(CC)CC=C(OSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3OS/c1-3-10(4-2)7-5-9(6-8-10)15-16-11(12,13)14/h5H,3-4,6-8H2,1-2H3
InChIKeyWEDXQFRHFWKKIU-UHFFFAOYSA-N
MW254.32 g/mol
LogP5.05
Rot. Bonds4

About 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene

4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene (PubChem CID 143370127) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene.

Molecular Properties

Compound Name4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
PubChem CID143370127
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
SMILESCCC1(CC)CC=C(OSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3OS/c1-3-10(4-2)7-5-9(6-8-10)15-16-11(12,13)14/h5H,3-4,6-8H2,1-2H3
InChIKeyWEDXQFRHFWKKIU-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The IUPAC name of 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene (CID 143370127) is 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene.
What is the SMILES notation for 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The canonical SMILES for 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene is CCC1(CC)CC=C(OSC(F)(F)F)CC1.
What is the InChIKey of 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The InChIKey is WEDXQFRHFWKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3OS/c1-3-10(4-2)7-5-9(6-8-10)15-16-11(12,13)14/h5H,3-4,6-8H2,1-2H3.
What are the key properties of 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene has a molecular weight of 254.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-1-(trifluoromethylsulfanyloxy)cyclohexene is sourced from PubChem (CID 143370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).