S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate

C9H11F5O2S — CID 10956818

IUPACS-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
SMILESCCSC(=O)C(CC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2S/c1-3-17-7(16)6(4-5(2)15)8(10,11)9(12,13)14/h6H,3-4H2,1-2H3
InChIKeyREDALWVGKLXNPX-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.06
Rot. Bonds5

About S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate

S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate (PubChem CID 10956818) has the molecular formula C9H11F5O2S and a molecular weight of 278.24 g/mol. Its IUPAC name is S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate.

Molecular Properties

Compound NameS-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
PubChem CID10956818
Molecular FormulaC9H11F5O2S
Molecular Weight278.24 g/mol
Exact Mass278.04
IUPAC NameS-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
SMILESCCSC(=O)C(CC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2S/c1-3-17-7(16)6(4-5(2)15)8(10,11)9(12,13)14/h6H,3-4H2,1-2H3
InChIKeyREDALWVGKLXNPX-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The IUPAC name of S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate (CID 10956818) is S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate.
What is the SMILES notation for S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The canonical SMILES for S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate is CCSC(=O)C(CC(C)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The InChIKey is REDALWVGKLXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O2S/c1-3-17-7(16)6(4-5(2)15)8(10,11)9(12,13)14/h6H,3-4H2,1-2H3.
What are the key properties of S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate has a molecular weight of 278.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate is sourced from PubChem (CID 10956818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).