1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one

C11H14OS — CID 115780489

IUPAC1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1ccc(CC)s1
InChIInChI=1S/C11H14OS/c1-4-9-5-6-11(13-9)10(12)7-8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyIUBVECQYMBJUCA-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.46
Rot. Bonds4

About 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one

1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one (PubChem CID 115780489) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one
PubChem CID115780489
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1ccc(CC)s1
InChIInChI=1S/C11H14OS/c1-4-9-5-6-11(13-9)10(12)7-8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyIUBVECQYMBJUCA-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
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CID 43131948
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CID 114974142
3-cyclopropyl-1-(5-ethylthiophen-2-yl)propan-1-one
CID 114978214
1-(5-ethylthiophen-2-yl)-2-pyrrolidin-1-ylethanone
CID 43227597
2-ethyl-1-(5-ethylthiophen-2-yl)butan-1-one
CID 43160928
2-[2-(dimethylamino)ethyl-methylamino]-1-(5-ethylthiophen-2-yl)ethanone
CID 55225801
1-(5-ethylthiophen-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 43612279
1-(5-ethylthiophen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60659817
1-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799450
1-(5-ethylthiophen-2-yl)-2-pentoxyethanone
CID 43801255
N-(2-cyanopropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 55028707

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one (CID 115780489) is 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1ccc(CC)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is IUBVECQYMBJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-4-9-5-6-11(13-9)10(12)7-8(2)3/h5-6H,2,4,7H2,1,3H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one?
1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 194.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 115780489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).