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

C9H9BrO2S — CID 63710966

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=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/b6-5+
InChIKeyCWRAMUCVAKHEAY-AATRIKPKSA-N
MW261.14 g/mol
LogP3.24
Rot. Bonds4

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

(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one (PubChem CID 63710966) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
PubChem CID63710966
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=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/b6-5+
InChIKeyCWRAMUCVAKHEAY-AATRIKPKSA-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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Related Compounds

1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
CID 76951529
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
CID 59632197
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
ethyl 2-(5-bromothiophen-2-yl)-3-cyclohexylprop-2-enoate
CID 67484370
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one (CID 63710966) is (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)c1ccc(Br)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
The InChIKey is CWRAMUCVAKHEAY-AATRIKPKSA-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/b6-5+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one?
(E)-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 (E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 63710966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).