1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane

C8H12F6S2 — CID 87128405

IUPAC1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane
SMILESCC(CC(F)(F)F)SSC(C)CC(F)(F)F
InChIInChI=1S/C8H12F6S2/c1-5(3-7(9,10)11)15-16-6(2)4-8(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyRLSQTRYBUMJVSR-UHFFFAOYSA-N
MW286.31 g/mol
LogP5.05
Rot. Bonds5

About 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane

1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane (PubChem CID 87128405) has the molecular formula C8H12F6S2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane
PubChem CID87128405
Molecular FormulaC8H12F6S2
Molecular Weight286.31 g/mol
Exact Mass286.03
IUPAC Name1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane
SMILESCC(CC(F)(F)F)SSC(C)CC(F)(F)F
InChIInChI=1S/C8H12F6S2/c1-5(3-7(9,10)11)15-16-6(2)4-8(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyRLSQTRYBUMJVSR-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Disulfides, bis(gamma-omega-perfluoro-C6-20-alkyl)
CID 3086586
Trifluoromethyl butyl disulfide
CID 546629
Trifluoromethyl n-propyl disulfide
CID 550486
2-Fluoro-1-(2-fluoropropyldisulfanyl)propane
CID 13459592
Trifluoromethyl S-butyl disulfide
CID 545343
Trifluoromethyl isopropyl disulfide
CID 550487
1,1,1,3,3,3-Hexafluoro-2-(propyldisulfanyl)propane
CID 71334962
Bis(3,3,3-trifluoropropyl) disulfide
CID 87127999
1-Fluoro-2-(1-fluoropropan-2-yldisulfanyl)propane
CID 87128227
1,1,1,2,2-Pentafluoro-3-(1,1,1,2,2-pentafluoropentan-3-yldisulfanyl)pentane
CID 87128270
1-Fluoro-1-(1-fluoropropyldisulfanyl)propane
CID 87128275
1-(1,1-Difluoropropyldisulfanyl)-1,1-difluoropropane
CID 87128296

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane?
The IUPAC name of 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane (CID 87128405) is 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane?
The canonical SMILES for 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane is CC(CC(F)(F)F)SSC(C)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane?
The InChIKey is RLSQTRYBUMJVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6S2/c1-5(3-7(9,10)11)15-16-6(2)4-8(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane?
1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane has a molecular weight of 286.31 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-yldisulfanyl)butane is sourced from PubChem (CID 87128405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).