1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane

C14H23F3S — CID 132524324

IUPAC1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane
SMILESCCCCCC12CCC(SC(F)(F)F)(CC1)CC2
InChIInChI=1S/C14H23F3S/c1-2-3-4-5-12-6-9-13(10-7-12,11-8-12)18-14(15,16)17/h2-11H2,1H3
InChIKeyXQZXHUOAQSJTRV-UHFFFAOYSA-N
MW280.40 g/mol
LogP5.91
Rot. Bonds5

About 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane

1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane (PubChem CID 132524324) has the molecular formula C14H23F3S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane
PubChem CID132524324
Molecular FormulaC14H23F3S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane
SMILESCCCCCC12CCC(SC(F)(F)F)(CC1)CC2
InChIInChI=1S/C14H23F3S/c1-2-3-4-5-12-6-9-13(10-7-12,11-8-12)18-14(15,16)17/h2-11H2,1H3
InChIKeyXQZXHUOAQSJTRV-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione
CID 166981572
Bicyclo[2.2.2]octane, 1-methyl-4-(methylthio)-
CID 567976
1-(Difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane
CID 132524335
1-Ethyl-4-methylsulfanylbicyclo[2.2.2]octane
CID 155019957

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane (CID 132524324) is 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane is CCCCCC12CCC(SC(F)(F)F)(CC1)CC2.
What is the InChIKey of 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane?
The InChIKey is XQZXHUOAQSJTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3S/c1-2-3-4-5-12-6-9-13(10-7-12,11-8-12)18-14(15,16)17/h2-11H2,1H3.
What are the key properties of 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane?
1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane has a molecular weight of 280.40 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 132524324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).