1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane

C6H9F5S — CID 11506712

IUPAC1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
SMILESCCCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5S/c1-2-3-4-12-6(10,11)5(7,8)9/h2-4H2,1H3
InChIKeyFRMFRNRMEXXHIW-UHFFFAOYSA-N
MW208.19 g/mol
LogP3.67
Rot. Bonds4

About 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane

1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane (PubChem CID 11506712) has the molecular formula C6H9F5S and a molecular weight of 208.19 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
PubChem CID11506712
Molecular FormulaC6H9F5S
Molecular Weight208.19 g/mol
Exact Mass208.03
IUPAC Name1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
SMILESCCCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5S/c1-2-3-4-12-6(10,11)5(7,8)9/h2-4H2,1H3
InChIKeyFRMFRNRMEXXHIW-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide
CID 12600535
2-(1,1,2,2,2-pentafluoroethylsulfanyl)-N-[2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethyl]ethanamine
CID 75406367
1-tert-butylsulfanylbutane;triiodovanadium
CID 157432361
1-tert-butylsulfanylhexane
CID 12957071
6-butyl-6-fluoroundecane
CID 11424735
1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;hexane;octane
CID 54245833
1-(butyldisulfanyl)butane;copper
CID 159977501
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374
1,2-bis(ethylsulfanyl)-1,1,2,2-tetrafluoroethane
CID 154217378
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
4-butylsulfanyl-4-methylpentan-2-one
CID 3024239

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane (CID 11506712) is 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane is CCCCSC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane?
The InChIKey is FRMFRNRMEXXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5S/c1-2-3-4-12-6(10,11)5(7,8)9/h2-4H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane?
1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane has a molecular weight of 208.19 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane is sourced from PubChem (CID 11506712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).