(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one

C13H9IOS — CID 9291174

IUPAC(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1ccc(I)cc1
InChIInChI=1S/C13H9IOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H/b6-1+
InChIKeyCUHGQUIBNDZWQV-LZCJLJQNSA-N
MW340.19 g/mol
LogP4.25
Rot. Bonds3

About (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 9291174) has the molecular formula C13H9IOS and a molecular weight of 340.19 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID9291174
Molecular FormulaC13H9IOS
Molecular Weight340.19 g/mol
Exact Mass339.94
IUPAC Name(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1ccc(I)cc1
InChIInChI=1S/C13H9IOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H/b6-1+
InChIKeyCUHGQUIBNDZWQV-LZCJLJQNSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one (CID 9291174) is (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)c1ccc(I)cc1.
What is the InChIKey of (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is CUHGQUIBNDZWQV-LZCJLJQNSA-N. The full InChI is InChI=1S/C13H9IOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H/b6-1+.
What are the key properties of (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 340.19 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 9291174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).