methyl 3-(5-bromothiophen-2-yl)propanoate

C8H9BrO2S — CID 22393756

IUPACmethyl 3-(5-bromothiophen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc(Br)s1
InChIInChI=1S/C8H9BrO2S/c1-11-8(10)5-3-6-2-4-7(9)12-6/h2,4H,3,5H2,1H3
InChIKeyXKOCZEGVYDJYPT-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.62
Rot. Bonds3

About methyl 3-(5-bromothiophen-2-yl)propanoate

methyl 3-(5-bromothiophen-2-yl)propanoate (PubChem CID 22393756) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is methyl 3-(5-bromothiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromothiophen-2-yl)propanoate
PubChem CID22393756
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Namemethyl 3-(5-bromothiophen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc(Br)s1
InChIInChI=1S/C8H9BrO2S/c1-11-8(10)5-3-6-2-4-7(9)12-6/h2,4H,3,5H2,1H3
InChIKeyXKOCZEGVYDJYPT-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromothiophen-2-yl)propanoate?
The IUPAC name of methyl 3-(5-bromothiophen-2-yl)propanoate (CID 22393756) is methyl 3-(5-bromothiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-bromothiophen-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-bromothiophen-2-yl)propanoate is COC(=O)CCc1ccc(Br)s1.
What is the InChIKey of methyl 3-(5-bromothiophen-2-yl)propanoate?
The InChIKey is XKOCZEGVYDJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-11-8(10)5-3-6-2-4-7(9)12-6/h2,4H,3,5H2,1H3.
What are the key properties of methyl 3-(5-bromothiophen-2-yl)propanoate?
methyl 3-(5-bromothiophen-2-yl)propanoate has a molecular weight of 249.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromothiophen-2-yl)propanoate is sourced from PubChem (CID 22393756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).