1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane

C8H9F9S — CID 11594708

IUPAC1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9S/c1-2-3-4-18-8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyBIRJVINFPAXEGV-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.95
Rot. Bonds6

About 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 11594708) has the molecular formula C8H9F9S and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID11594708
Molecular FormulaC8H9F9S
Molecular Weight308.21 g/mol
Exact Mass308.03
IUPAC Name1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9S/c1-2-3-4-18-8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyBIRJVINFPAXEGV-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 11594708) is 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is CCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is BIRJVINFPAXEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9S/c1-2-3-4-18-8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3.
What are the key properties of 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 308.21 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 11594708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).