2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide

C7H6F9NOS — CID 54492072

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide
SMILESO=C(NCCS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NOS/c8-4(9,3(18)17-1-2-19)5(10,11)6(12,13)7(14,15)16/h19H,1-2H2,(H,17,18)
InChIKeyXWKZBPRXBGADLW-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.50
Rot. Bonds5

About 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide

2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide (PubChem CID 54492072) has the molecular formula C7H6F9NOS and a molecular weight of 323.18 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide
PubChem CID54492072
Molecular FormulaC7H6F9NOS
Molecular Weight323.18 g/mol
Exact Mass323.00
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide
SMILESO=C(NCCS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NOS/c8-4(9,3(18)17-1-2-19)5(10,11)6(12,13)7(14,15)16/h19H,1-2H2,(H,17,18)
InChIKeyXWKZBPRXBGADLW-UHFFFAOYSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide (CID 54492072) is 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide is O=C(NCCS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide?
The InChIKey is XWKZBPRXBGADLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9NOS/c8-4(9,3(18)17-1-2-19)5(10,11)6(12,13)7(14,15)16/h19H,1-2H2,(H,17,18).
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide?
2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide has a molecular weight of 323.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 54492072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).