4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

C8H4F3O2S- — CID 25203069

IUPAC4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESO=C(C=C([O-])c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/p-1
InChIKeyNRUKQBVKKFFCSN-UHFFFAOYSA-M
MW221.18 g/mol
LogP1.58
Rot. Bonds2

About 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (PubChem CID 25203069) has the molecular formula C8H4F3O2S- and a molecular weight of 221.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
PubChem CID25203069
Molecular FormulaC8H4F3O2S-
Molecular Weight221.18 g/mol
Exact Mass220.99
IUPAC Name4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESO=C(C=C([O-])c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/p-1
InChIKeyNRUKQBVKKFFCSN-UHFFFAOYSA-M
XLogP1.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The IUPAC name of 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (CID 25203069) is 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is O=C(C=C([O-])c1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The InChIKey is NRUKQBVKKFFCSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/p-1.
What are the key properties of 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate has a molecular weight of 221.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is sourced from PubChem (CID 25203069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).