1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

C8H5F13S2 — CID 150763912

IUPAC1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S2/c1-2-22-23-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3
InChIKeyJYKJEUZCDDOWBO-UHFFFAOYSA-N
MW412.24 g/mol
LogP6.08
Rot. Bonds7

About 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (PubChem CID 150763912) has the molecular formula C8H5F13S2 and a molecular weight of 412.24 g/mol. Its IUPAC name is 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.

Molecular Properties

Compound Name1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
PubChem CID150763912
Molecular FormulaC8H5F13S2
Molecular Weight412.24 g/mol
Exact Mass411.96
IUPAC Name1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S2/c1-2-22-23-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3
InChIKeyJYKJEUZCDDOWBO-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane with MolForge

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Related Compounds

Disulfides, bis(gamma-omega-perfluoro-C6-20-alkyl)
CID 3086586
1,1,2,2,3,3,4,4-Octafluorohexane-1,6-dithiol
CID 87063725
1,1,2,2,3,4,5,6-Octafluorohexane-1,6-dithiol
CID 87063726
1,1,1,2,2-Pentafluoro-3-(1,1,1,2,2-pentafluoropentan-3-yldisulfanyl)pentane
CID 87128270
1,1,1-Trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane
CID 87128405
1,1,1-Trifluoro-3-(1,1,1-trifluoropentan-3-yldisulfanyl)pentane
CID 87128614
1,1,1,2,2-Pentafluoro-3-(3,3,4,4,4-pentafluorobutan-2-yldisulfanyl)butane
CID 87128669
1,1,1-Trifluoro-2-(1,1,1-trifluorobutan-2-yldisulfanyl)butane
CID 87128734
1-(Ethyldisulfanyl)-1,1,2,2,3,3,3-heptafluoropropane
CID 87154407
1-(Ethyldisulfanyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane
CID 87154618
1-(Ethyldisulfanyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane
CID 87155021
1,1,1,2,2-Pentafluoro-3-(methyldisulfanyl)propane
CID 87155187

Frequently Asked Questions

What is the IUPAC name of 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The IUPAC name of 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (CID 150763912) is 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.
What is the SMILES notation for 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The canonical SMILES for 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is CCSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The InChIKey is JYKJEUZCDDOWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S2/c1-2-22-23-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3.
What are the key properties of 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane has a molecular weight of 412.24 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethyldisulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is sourced from PubChem (CID 150763912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).