1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone

C12H6Br2Cl2O2S — CID 60652032

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2Cl2O2S/c13-11-4-7(12(14)19-11)9(17)5-18-10-2-1-6(15)3-8(10)16/h1-4H,5H2
InChIKeyPWRDIGRDVUWWFY-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.84
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 60652032) has the molecular formula C12H6Br2Cl2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
PubChem CID60652032
Molecular FormulaC12H6Br2Cl2O2S
Molecular Weight444.96 g/mol
Exact Mass441.78
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2Cl2O2S/c13-11-4-7(12(14)19-11)9(17)5-18-10-2-1-6(15)3-8(10)16/h1-4H,5H2
InChIKeyPWRDIGRDVUWWFY-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 43220072
2-(2,4-dibromophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 60625746
2-(4-bromo-2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 107659402
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
N-[(5-bromothiophen-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 55360454

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone (CID 60652032) is 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is PWRDIGRDVUWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2Cl2O2S/c13-11-4-7(12(14)19-11)9(17)5-18-10-2-1-6(15)3-8(10)16/h1-4H,5H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 444.96 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 60652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).