4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one

C8H7F3O2S — CID 10857086

IUPAC4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,7,13H,4H2
InChIKeyUVYIWIMMGZXNFJ-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.24
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one

4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one (PubChem CID 10857086) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one
PubChem CID10857086
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,7,13H,4H2
InChIKeyUVYIWIMMGZXNFJ-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one (CID 10857086) is 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one is O=C(CC(O)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one?
The InChIKey is UVYIWIMMGZXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,7,13H,4H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one?
4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one has a molecular weight of 224.20 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 10857086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).