(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one

C9H5F5O2S — CID 162436051

IUPAC(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one
SMILESO=C(/C=C(\O)c1ccsc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)3-6(15)5-1-2-17-4-5/h1-4,15H/b6-3-
InChIKeyXFMASFCLUPLDGT-UTCJRWHESA-N
MW272.19 g/mol
LogP3.41
Rot. Bonds3

About (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one

(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one (PubChem CID 162436051) has the molecular formula C9H5F5O2S and a molecular weight of 272.19 g/mol. Its IUPAC name is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one
PubChem CID162436051
Molecular FormulaC9H5F5O2S
Molecular Weight272.19 g/mol
Exact Mass271.99
IUPAC Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one
SMILESO=C(/C=C(\O)c1ccsc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)3-6(15)5-1-2-17-4-5/h1-4,15H/b6-3-
InChIKeyXFMASFCLUPLDGT-UTCJRWHESA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one?
The IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one (CID 162436051) is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one.
What is the SMILES notation for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one?
The canonical SMILES for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one is O=C(/C=C(\O)c1ccsc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one?
The InChIKey is XFMASFCLUPLDGT-UTCJRWHESA-N. The full InChI is InChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)3-6(15)5-1-2-17-4-5/h1-4,15H/b6-3-.
What are the key properties of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one?
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one has a molecular weight of 272.19 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one is sourced from PubChem (CID 162436051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).