(E)-1-thiophen-2-ylbut-2-en-1-one

C8H8OS — CID 5385859

IUPAC(E)-1-thiophen-2-ylbut-2-en-1-one
SMILESC/C=C/C(=O)c1cccs1
InChIInChI=1S/C8H8OS/c1-2-4-7(9)8-5-3-6-10-8/h2-6H,1H3/b4-2+
InChIKeyJDODNXIRTYJZDR-DUXPYHPUSA-N
MW152.22 g/mol
LogP2.51
Rot. Bonds2

About (E)-1-thiophen-2-ylbut-2-en-1-one

(E)-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 5385859) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is (E)-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-thiophen-2-ylbut-2-en-1-one
PubChem CID5385859
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name(E)-1-thiophen-2-ylbut-2-en-1-one
SMILESC/C=C/C(=O)c1cccs1
InChIInChI=1S/C8H8OS/c1-2-4-7(9)8-5-3-6-10-8/h2-6H,1H3/b4-2+
InChIKeyJDODNXIRTYJZDR-DUXPYHPUSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.51
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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Related Compounds

3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
2-[(2Z,4E)-hexa-2,4-dien-3-yl]thiophene
CID 170081340
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759

Frequently Asked Questions

What is the IUPAC name of (E)-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of (E)-1-thiophen-2-ylbut-2-en-1-one (CID 5385859) is (E)-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-thiophen-2-ylbut-2-en-1-one is C/C=C/C(=O)c1cccs1.
What is the InChIKey of (E)-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is JDODNXIRTYJZDR-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8OS/c1-2-4-7(9)8-5-3-6-10-8/h2-6H,1H3/b4-2+.
What are the key properties of (E)-1-thiophen-2-ylbut-2-en-1-one?
(E)-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 152.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 5385859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).