1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one

C8H9BrO2S — CID 82480445

IUPAC1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1cc(Br)cs1
InChIInChI=1S/C8H9BrO2S/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5,10H,1-3H2
InChIKeyQVNAQJGAROTBAV-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one

1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one (PubChem CID 82480445) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
PubChem CID82480445
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1cc(Br)cs1
InChIInChI=1S/C8H9BrO2S/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5,10H,1-3H2
InChIKeyQVNAQJGAROTBAV-UHFFFAOYSA-N
XLogP2.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-1-(2-thienyl)-1-pentanone
CID 154562
1-Butanone, 4-hydroxy-1-(2-thienyl)-
CID 10654724
1-(4-Bromo-2-thienyl)butan-1-one
CID 64308570
1-(4-Bromo-2-thienyl)pentan-1-one
CID 64308573
4-Methoxy-1-thiophen-2-ylbutan-1-one
CID 43793506
4-(5-Bromo-2-thienyl)-4-oxobutyric acid
CID 11184604
4-Hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
4-(4,5-Dibromothiophen-2-yl)-4-oxobutanoic acid
CID 21479618
3-Hydroxy-1-(thiophen-2-yl)propan-1-one
CID 53830717
4-Hydroxy-1-(5-methylthiophen-3-yl)butan-1-one
CID 58514743
1-(4-bromothiophen-2-yl)-2-(4-hydroxytetrahydro-2H-pyran-4-yl)ethanone
CID 89809923
Methyl 4-(4-bromothiophen-2-yl)-4-oxobutanoate
CID 116919179

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one (CID 82480445) is 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one is O=C(CCCO)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one?
The InChIKey is QVNAQJGAROTBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5,10H,1-3H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one?
1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one has a molecular weight of 249.13 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one is sourced from PubChem (CID 82480445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).