2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid

C9H11BrO3S — CID 62398841

IUPAC2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(Br)s1
InChIInChI=1S/C9H11BrO3S/c1-2-5(9(12)13)8(11)6-3-4-7(10)14-6/h3-5,8,11H,2H2,1H3,(H,12,13)
InChIKeyHLKHJPGSIFODFE-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.65
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid

2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid (PubChem CID 62398841) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
PubChem CID62398841
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(Br)s1
InChIInChI=1S/C9H11BrO3S/c1-2-5(9(12)13)8(11)6-3-4-7(10)14-6/h3-5,8,11H,2H2,1H3,(H,12,13)
InChIKeyHLKHJPGSIFODFE-UHFFFAOYSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-2-ethylbutan-1-ol
CID 61081920
1-(5-bromothiophen-2-yl)-2-methylbutan-1-ol
CID 61081527
2-(5-bromothiophen-2-yl)-2-hydroxyacetic acid
CID 61345849
2-(5-bromothiophen-2-yl)pentanoic acid
CID 82091087
N-[(1R)-1-(5-bromothiophen-2-yl)propyl]hydroxylamine
CID 130715091
S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170823290
1-(5-bromothiophen-2-yl)propylhydrazine
CID 105222163
6-(5-bromothiophen-2-yl)heptane-3,4-diol
CID 83935051
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885
2-bromo-5-(1-chlorobutyl)thiophene
CID 61085689
3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid
CID 116914048
5-amino-5-(5-bromothiophen-2-yl)pentan-2-one
CID 116940683

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid (CID 62398841) is 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid?
The InChIKey is HLKHJPGSIFODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-2-5(9(12)13)8(11)6-3-4-7(10)14-6/h3-5,8,11H,2H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid?
2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid has a molecular weight of 279.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).