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

C13H8Cl2OS — CID 8856717

IUPAC(E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2OS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-8H/b6-4+
InChIKeyHVMCEFHQWVLXIZ-GQCTYLIASA-N
MW283.18 g/mol
LogP4.95
Rot. Bonds3

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

(E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 8856717) has the molecular formula C13H8Cl2OS and a molecular weight of 283.18 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID8856717
Molecular FormulaC13H8Cl2OS
Molecular Weight283.18 g/mol
Exact Mass281.97
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2OS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-8H/b6-4+
InChIKeyHVMCEFHQWVLXIZ-GQCTYLIASA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 54.95
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)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 8856717) is (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HVMCEFHQWVLXIZ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H8Cl2OS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-8H/b6-4+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 283.18 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 8856717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).