1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one

C9H9BrO2S — CID 76951531

IUPAC1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H9BrO2S/c1-2-12-6-5-7(11)8-3-4-9(10)13-8/h3-6H,2H2,1H3
InChIKeyCWRAMUCVAKHEAY-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.24
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one

1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one (PubChem CID 76951531) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
PubChem CID76951531
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H9BrO2S/c1-2-12-6-5-7(11)8-3-4-9(10)13-8/h3-6H,2H2,1H3
InChIKeyCWRAMUCVAKHEAY-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one (CID 76951531) is 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one is CCOC=CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The InChIKey is CWRAMUCVAKHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-2-12-6-5-7(11)8-3-4-9(10)13-8/h3-6H,2H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one has a molecular weight of 261.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 76951531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).