ethyl 2-(4-bromothiophen-3-yl)acetate

C8H9BrO2S — CID 79602895

IUPACethyl 2-(4-bromothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1cscc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-11-8(10)3-6-4-12-5-7(6)9/h4-5H,2-3H2,1H3
InChIKeyFYKINVHOLOJQML-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.62
Rot. Bonds3

About ethyl 2-(4-bromothiophen-3-yl)acetate

ethyl 2-(4-bromothiophen-3-yl)acetate (PubChem CID 79602895) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is ethyl 2-(4-bromothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromothiophen-3-yl)acetate
PubChem CID79602895
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Nameethyl 2-(4-bromothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1cscc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-11-8(10)3-6-4-12-5-7(6)9/h4-5H,2-3H2,1H3
InChIKeyFYKINVHOLOJQML-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 ethyl 2-(4-bromothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(4-bromothiophen-3-yl)acetate (CID 79602895) is ethyl 2-(4-bromothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromothiophen-3-yl)acetate is CCOC(=O)Cc1cscc1Br.
What is the InChIKey of ethyl 2-(4-bromothiophen-3-yl)acetate?
The InChIKey is FYKINVHOLOJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-2-11-8(10)3-6-4-12-5-7(6)9/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-bromothiophen-3-yl)acetate?
ethyl 2-(4-bromothiophen-3-yl)acetate 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 ethyl 2-(4-bromothiophen-3-yl)acetate is sourced from PubChem (CID 79602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).