2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one

C13H9ClOS — CID 3007405

IUPAC2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESC=C(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClOS/c1-9(10-4-6-11(14)7-5-10)13(15)12-3-2-8-16-12/h2-8H,1H2
InChIKeyJHTIFWKXTUMGIY-UHFFFAOYSA-N
MW248.73 g/mol
LogP4.30
Rot. Bonds3

About 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one

2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 3007405) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID3007405
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESC=C(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClOS/c1-9(10-4-6-11(14)7-5-10)13(15)12-3-2-8-16-12/h2-8H,1H2
InChIKeyJHTIFWKXTUMGIY-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 54.30
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 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one (CID 3007405) is 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one is C=C(C(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JHTIFWKXTUMGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS/c1-9(10-4-6-11(14)7-5-10)13(15)12-3-2-8-16-12/h2-8H,1H2.
What are the key properties of 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one?
2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 248.73 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3007405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).