1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane

C8H5F11S — CID 87154324

IUPAC1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane
SMILESCCSC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5F11S/c1-2-20-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3
InChIKeyCMLQAEGQTYNNBY-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.60
Rot. Bonds2

About 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane

1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane (PubChem CID 87154324) has the molecular formula C8H5F11S and a molecular weight of 342.17 g/mol. Its IUPAC name is 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane.

Molecular Properties

Compound Name1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane
PubChem CID87154324
Molecular FormulaC8H5F11S
Molecular Weight342.17 g/mol
Exact Mass341.99
IUPAC Name1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane
SMILESCCSC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5F11S/c1-2-20-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3
InChIKeyCMLQAEGQTYNNBY-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane?
The IUPAC name of 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane (CID 87154324) is 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane.
What is the SMILES notation for 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane?
The canonical SMILES for 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane is CCSC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane?
The InChIKey is CMLQAEGQTYNNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F11S/c1-2-20-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3.
What are the key properties of 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane?
1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane has a molecular weight of 342.17 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane is sourced from PubChem (CID 87154324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).