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

C8H5F3OS — CID 102234813

IUPAC(E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C/C(F)(F)F)c1cccs1
InChIInChI=1S/C8H5F3OS/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h1-5H/b4-3+
InChIKeyJKQQXCWHXLHXKB-ONEGZZNKSA-N
MW206.19 g/mol
LogP3.05
Rot. Bonds2

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

(E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 102234813) has the molecular formula C8H5F3OS and a molecular weight of 206.19 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
PubChem CID102234813
Molecular FormulaC8H5F3OS
Molecular Weight206.19 g/mol
Exact Mass206.00
IUPAC Name(E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C/C(F)(F)F)c1cccs1
InChIInChI=1S/C8H5F3OS/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h1-5H/b4-3+
InChIKeyJKQQXCWHXLHXKB-ONEGZZNKSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one (CID 102234813) is (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one is O=C(/C=C/C(F)(F)F)c1cccs1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is JKQQXCWHXLHXKB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5F3OS/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h1-5H/b4-3+.
What are the key properties of (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
(E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 206.19 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 102234813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).