[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane

C11H15F5S — CID 166441106

IUPAC[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane
SMILESC=C(SC(F)(F)F)C(F)(F)CC1CCCCC1
InChIInChI=1S/C11H15F5S/c1-8(17-11(14,15)16)10(12,13)7-9-5-3-2-4-6-9/h9H,1-7H2
InChIKeySPMCDIMSGLOKKE-UHFFFAOYSA-N
MW274.30 g/mol
LogP5.36
Rot. Bonds4

About [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane

[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane (PubChem CID 166441106) has the molecular formula C11H15F5S and a molecular weight of 274.30 g/mol. Its IUPAC name is [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane.

Molecular Properties

Compound Name[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane
PubChem CID166441106
Molecular FormulaC11H15F5S
Molecular Weight274.30 g/mol
Exact Mass274.08
IUPAC Name[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane
SMILESC=C(SC(F)(F)F)C(F)(F)CC1CCCCC1
InChIInChI=1S/C11H15F5S/c1-8(17-11(14,15)16)10(12,13)7-9-5-3-2-4-6-9/h9H,1-7H2
InChIKeySPMCDIMSGLOKKE-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(Trifluoromethylsulfanyl)ethenylcyclohexane
CID 162411757
3-(Trifluoromethylsulfanyl)prop-1-en-2-ylcyclohexane
CID 125475426

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane?
The IUPAC name of [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane (CID 166441106) is [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane.
What is the SMILES notation for [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane?
The canonical SMILES for [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane is C=C(SC(F)(F)F)C(F)(F)CC1CCCCC1.
What is the InChIKey of [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane?
The InChIKey is SPMCDIMSGLOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5S/c1-8(17-11(14,15)16)10(12,13)7-9-5-3-2-4-6-9/h9H,1-7H2.
What are the key properties of [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane?
[2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane has a molecular weight of 274.30 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-(trifluoromethylsulfanyl)but-3-enyl]cyclohexane is sourced from PubChem (CID 166441106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).