(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one

C8H4F3NO3S — CID 164576939

IUPAC(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one
SMILESO=N/C(C(=O)C(F)(F)F)=C(/O)c1cccs1
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)7(14)5(12-15)6(13)4-2-1-3-16-4/h1-3,13H/b6-5+
InChIKeyXIYUYNQXAXAYTD-AATRIKPKSA-N
MW251.19 g/mol
LogP2.87
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 164576939) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one
PubChem CID164576939
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one
SMILESO=N/C(C(=O)C(F)(F)F)=C(/O)c1cccs1
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)7(14)5(12-15)6(13)4-2-1-3-16-4/h1-3,13H/b6-5+
InChIKeyXIYUYNQXAXAYTD-AATRIKPKSA-N
XLogP2.87
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one (CID 164576939) is (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one is O=N/C(C(=O)C(F)(F)F)=C(/O)c1cccs1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is XIYUYNQXAXAYTD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)7(14)5(12-15)6(13)4-2-1-3-16-4/h1-3,13H/b6-5+.
What are the key properties of (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 251.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-hydroxy-3-nitroso-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 164576939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).