3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid

C8H9BrO3S — CID 82049863

IUPAC3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C8H9BrO3S/c1-8(12,4-7(10)11)5-2-3-6(9)13-5/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyODWNOGKQKPILMX-UHFFFAOYSA-N
MW265.13 g/mol
LogP2.19
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid

3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid (PubChem CID 82049863) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid
PubChem CID82049863
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C8H9BrO3S/c1-8(12,4-7(10)11)5-2-3-6(9)13-5/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyODWNOGKQKPILMX-UHFFFAOYSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromothiophen-2-yl)-3,3-difluoropropanoic acid
CID 116838346
2-bromo-5-(1,1-difluoroethyl)thiophene
CID 116841527
2-(5-bromothiophen-2-yl)butan-2-amine
CID 82475741
(2S)-2-(5-bromothiophen-2-yl)butan-2-amine
CID 96660698
2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde
CID 87921162
3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
CID 68906860
3-amino-3-(5-methylthiophen-2-yl)butanoic acid
CID 55271157
1-amino-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115190069
(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91927821
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447
5-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 103895550
2-bromo-5-(1,1-difluoropropyl)thiophene
CID 116841242

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid (CID 82049863) is 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid is CC(O)(CC(=O)O)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid?
The InChIKey is ODWNOGKQKPILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c1-8(12,4-7(10)11)5-2-3-6(9)13-5/h2-3,12H,4H2,1H3,(H,10,11).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid?
3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid has a molecular weight of 265.13 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).