(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one

C13H9BrOS — CID 5467676

IUPAC(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)6-7-12(15)13-5-2-8-16-13/h1-9H/b7-6+
InChIKeyQUMOQWJJKQQXSW-VOTSOKGWSA-N
MW293.19 g/mol
LogP4.41
Rot. Bonds3

About (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5467676) has the molecular formula C13H9BrOS and a molecular weight of 293.19 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5467676
Molecular FormulaC13H9BrOS
Molecular Weight293.19 g/mol
Exact Mass291.96
IUPAC Name(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)6-7-12(15)13-5-2-8-16-13/h1-9H/b7-6+
InChIKeyQUMOQWJJKQQXSW-VOTSOKGWSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one (CID 5467676) is (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)c1cccs1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QUMOQWJJKQQXSW-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)6-7-12(15)13-5-2-8-16-13/h1-9H/b7-6+.
What are the key properties of (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 293.19 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5467676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).