1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane

C14H24F2S — CID 132524335

IUPAC1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(SC(F)F)(CC1)CC2
InChIInChI=1S/C14H24F2S/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)17-12(15)16/h12H,2-11H2,1H3
InChIKeyUMDFUECATJLYKG-UHFFFAOYSA-N
MW262.41 g/mol
LogP5.62
Rot. Bonds6

About 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane

1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane (PubChem CID 132524335) has the molecular formula C14H24F2S and a molecular weight of 262.41 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane
PubChem CID132524335
Molecular FormulaC14H24F2S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(SC(F)F)(CC1)CC2
InChIInChI=1S/C14H24F2S/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)17-12(15)16/h12H,2-11H2,1H3
InChIKeyUMDFUECATJLYKG-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.41
LogP ≤ 55.62
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-(2,2-Difluoro-2-methylsulfanylethyl)adamantane
CID 11831732
1-(3,3-Difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
CID 23236994
1-Pentyl-4-(trifluoromethylsulfanyl)bicyclo[2.2.2]octane
CID 132524324
1-Methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane
CID 154979168
1-Ethyl-4-methylsulfanylbicyclo[2.2.2]octane
CID 155019957

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane (CID 132524335) is 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane is CCCCCC12CCC(SC(F)F)(CC1)CC2.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane?
The InChIKey is UMDFUECATJLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2S/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)17-12(15)16/h12H,2-11H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane?
1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane has a molecular weight of 262.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 132524335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).