(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid

C8H9BrO3S — CID 104876000

IUPAC(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
SMILESC[C@H](OCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C8H9BrO3S/c1-5(8(10)11)12-3-6-2-7(9)13-4-6/h2,4-5H,3H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyCPEUAKDZUBQZIW-YFKPBYRVSA-N
MW265.13 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid

(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid (PubChem CID 104876000) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
PubChem CID104876000
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
SMILESC[C@H](OCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C8H9BrO3S/c1-5(8(10)11)12-3-6-2-7(9)13-4-6/h2,4-5H,3H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyCPEUAKDZUBQZIW-YFKPBYRVSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid (CID 104876000) is (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid is C[C@H](OCc1csc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid?
The InChIKey is CPEUAKDZUBQZIW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9BrO3S/c1-5(8(10)11)12-3-6-2-7(9)13-4-6/h2,4-5H,3H2,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid?
(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid has a molecular weight of 265.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid is sourced from PubChem (CID 104876000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).