1-(trifluoromethyldisulfanyl)butane

C5H9F3S2 — CID 546629

IUPAC1-(trifluoromethyldisulfanyl)butane
SMILESCCCCSSC(F)(F)F
InChIInChI=1S/C5H9F3S2/c1-2-3-4-9-10-5(6,7)8/h2-4H2,1H3
InChIKeyZEJJFPQLUGVSIA-UHFFFAOYSA-N
MW190.25 g/mol
LogP3.69
Rot. Bonds4

About 1-(trifluoromethyldisulfanyl)butane

1-(trifluoromethyldisulfanyl)butane (PubChem CID 546629) has the molecular formula C5H9F3S2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(trifluoromethyldisulfanyl)butane.

Molecular Properties

Compound Name1-(trifluoromethyldisulfanyl)butane
PubChem CID546629
Molecular FormulaC5H9F3S2
Molecular Weight190.25 g/mol
Exact Mass190.01
IUPAC Name1-(trifluoromethyldisulfanyl)butane
SMILESCCCCSSC(F)(F)F
InChIInChI=1S/C5H9F3S2/c1-2-3-4-9-10-5(6,7)8/h2-4H2,1H3
InChIKeyZEJJFPQLUGVSIA-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trifluoromethyl t-butyl disulfide
CID 545896
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
Ethane;1,1,1-trifluoro-2-methylsulfanylpropane
CID 54001093
4,4-Difluorobutane-1-thiol
CID 57204439
3,3-Difluorobutane-1-thiol
CID 84647903
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

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyldisulfanyl)butane?
The IUPAC name of 1-(trifluoromethyldisulfanyl)butane (CID 546629) is 1-(trifluoromethyldisulfanyl)butane.
What is the SMILES notation for 1-(trifluoromethyldisulfanyl)butane?
The canonical SMILES for 1-(trifluoromethyldisulfanyl)butane is CCCCSSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethyldisulfanyl)butane?
The InChIKey is ZEJJFPQLUGVSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3S2/c1-2-3-4-9-10-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1-(trifluoromethyldisulfanyl)butane?
1-(trifluoromethyldisulfanyl)butane has a molecular weight of 190.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyldisulfanyl)butane is sourced from PubChem (CID 546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).