1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane

C6H5F9S — CID 11543703

IUPAC1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9S/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyVZXSFJDZYAKLRM-UHFFFAOYSA-N
MW280.16 g/mol
LogP4.17
Rot. Bonds4

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

1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 11543703) has the molecular formula C6H5F9S and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID11543703
Molecular FormulaC6H5F9S
Molecular Weight280.16 g/mol
Exact Mass280.00
IUPAC Name1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9S/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyVZXSFJDZYAKLRM-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 11543703) is 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is CCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is VZXSFJDZYAKLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9S/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3.
What are the key properties of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 280.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 11543703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).