[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane

C18H25F5OS — CID 54037175

IUPAC[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C18H25F5OS/c1-2-3-14-24-18-11-8-17(9-12-18,10-13-18)15-4-6-16(7-5-15)25(19,20,21,22)23/h4-7H,2-3,8-14H2,1H3
InChIKeyLJUGDHIJXMIWHS-UHFFFAOYSA-N
MW384.45 g/mol
LogP7.51
Rot. Bonds6

About [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane

[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane (PubChem CID 54037175) has the molecular formula C18H25F5OS and a molecular weight of 384.45 g/mol. Its IUPAC name is [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane
PubChem CID54037175
Molecular FormulaC18H25F5OS
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Name[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C18H25F5OS/c1-2-3-14-24-18-11-8-17(9-12-18,10-13-18)15-4-6-16(7-5-15)25(19,20,21,22)23/h4-7H,2-3,8-14H2,1H3
InChIKeyLJUGDHIJXMIWHS-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993081
Pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993333
[4-(4-Ethoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 53681604
[4-[1,1,2,2-Tetrafluoro-2-(4-hexoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53687364
Pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53703116
Pentafluoro-[4-(4-octoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 53771225
[4-[1,1,2,2-Tetrafluoro-2-(4-propoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53801573
Pentafluoro-[4-[2-(4-propoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53942689
[4-[2-(4-Ethoxycyclohexyl)ethyl]phenyl]-pentafluoro-lambda6-sulfane
CID 53995978
[4-[1,1,2,2-Tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54103759
[4-[1,1,2,2-Tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54113312
[4-[2-(4-Ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
CID 54131133

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane (CID 54037175) is [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane is CCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is LJUGDHIJXMIWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5OS/c1-2-3-14-24-18-11-8-17(9-12-18,10-13-18)15-4-6-16(7-5-15)25(19,20,21,22)23/h4-7H,2-3,8-14H2,1H3.
What are the key properties of [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane?
[4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 384.45 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 54037175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).