1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone

C14H12Br2O2S — CID 43220072

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H12Br2O2S/c1-8-3-4-9(2)12(5-8)18-7-11(17)10-6-13(15)19-14(10)16/h3-6H,7H2,1-2H3
InChIKeySXWZEZIPIDGOJJ-UHFFFAOYSA-N
MW404.12 g/mol
LogP5.15
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone (PubChem CID 43220072) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
PubChem CID43220072
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H12Br2O2S/c1-8-3-4-9(2)12(5-8)18-7-11(17)10-6-13(15)19-14(10)16/h3-6H,7H2,1-2H3
InChIKeySXWZEZIPIDGOJJ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.12
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315
1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 43799992
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63491825
1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 60652032
2-(5-bromo-2-methylphenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 107285015
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
1-(2,4-dihydroxyphenyl)-2-(2,5-dimethylphenoxy)ethanone
CID 16641365
2-(2,4-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612483
1-(2,5-dibromothiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636293
1-(5-bromothiophen-2-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 43411918
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone (CID 43220072) is 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)c2cc(Br)sc2Br)c1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone?
The InChIKey is SXWZEZIPIDGOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c1-8-3-4-9(2)12(5-8)18-7-11(17)10-6-13(15)19-14(10)16/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone has a molecular weight of 404.12 g/mol, XLogP of 5.15, 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-(2,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 43220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).