1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one

C8H9BrO2S — CID 103453115

IUPAC1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-6(10)7(11)8-5(9)3-4-12-8/h3-4,6,10H,2H2,1H3
InChIKeyBPWJGDYEYCJIQD-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one

1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one (PubChem CID 103453115) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
PubChem CID103453115
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-6(10)7(11)8-5(9)3-4-12-8/h3-4,6,10H,2H2,1H3
InChIKeyBPWJGDYEYCJIQD-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
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(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
CID 96896773
1-(3-bromothiophen-2-yl)-2-hydroxy-2-phenylethanone
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2-(3-bromothiophene-2-carbonyl)propanedinitrile
CID 79169765
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
CID 116708553
1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one
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N-(1-aminobutan-2-yl)-3-bromothiophene-2-carboxamide
CID 65193512
3-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylthiophene-2-carboxamide
CID 63797282
3-bromo-N,N-dipropylthiophene-2-carboxamide
CID 55028228
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one (CID 103453115) is 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one is CCC(O)C(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one?
The InChIKey is BPWJGDYEYCJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-2-6(10)7(11)8-5(9)3-4-12-8/h3-4,6,10H,2H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one?
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one has a molecular weight of 249.13 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one is sourced from PubChem (CID 103453115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).