1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one

C8H9BrO2S — CID 106677550

IUPAC1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1cscc1Br
InChIInChI=1S/C8H9BrO2S/c9-7-5-12-4-6(7)8(11)2-1-3-10/h4-5,10H,1-3H2
InChIKeyOKRULOYGRWYIBD-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one

1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one (PubChem CID 106677550) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
PubChem CID106677550
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1cscc1Br
InChIInChI=1S/C8H9BrO2S/c9-7-5-12-4-6(7)8(11)2-1-3-10/h4-5,10H,1-3H2
InChIKeyOKRULOYGRWYIBD-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

5-amino-1-(4-bromothiophen-3-yl)hexan-1-one
CID 116610226
1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
CID 105116019
1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
CID 116558286
1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
CID 79596702
4-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116571770
1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
CID 79596487
6-amino-1-(4-bromothiophen-3-yl)-4-methylhexan-1-one
CID 116581718
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
CID 79595837
1-(4-bromothiophen-3-yl)-2-(1-methylcyclopropyl)ethanone
CID 130914229
1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 79596157
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
CID 116578005
1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82480445

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one (CID 106677550) is 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one is O=C(CCCO)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one?
The InChIKey is OKRULOYGRWYIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c9-7-5-12-4-6(7)8(11)2-1-3-10/h4-5,10H,1-3H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one?
1-(4-bromothiophen-3-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-3-yl)-4-hydroxybutan-1-one is sourced from PubChem (CID 106677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).