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

C15H14Br2O2S — CID 43799992

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(C)c(OCC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C15H14Br2O2S/c1-8-4-9(2)10(3)13(5-8)19-7-12(18)11-6-14(16)20-15(11)17/h4-6H,7H2,1-3H3
InChIKeyLLFYKBALBQDDHV-UHFFFAOYSA-N
MW418.15 g/mol
LogP5.46
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone (PubChem CID 43799992) has the molecular formula C15H14Br2O2S and a molecular weight of 418.15 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
PubChem CID43799992
Molecular FormulaC15H14Br2O2S
Molecular Weight418.15 g/mol
Exact Mass415.91
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(C)c(OCC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C15H14Br2O2S/c1-8-4-9(2)10(3)13(5-8)19-7-12(18)11-6-14(16)20-15(11)17/h4-6H,7H2,1-3H3
InChIKeyLLFYKBALBQDDHV-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.15
LogP ≤ 55.46
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
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315
1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114021988
1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 60652032
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 159386229
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63491825
1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
CID 43799081
1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 60778912
1-(2,5-dibromothiophen-3-yl)-2-(3-fluorophenoxy)ethanone
CID 43220054
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)ethanone
CID 43344934
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
CID 113369250

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone (CID 43799992) is 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone is Cc1cc(C)c(C)c(OCC(=O)c2cc(Br)sc2Br)c1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone?
The InChIKey is LLFYKBALBQDDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O2S/c1-8-4-9(2)10(3)13(5-8)19-7-12(18)11-6-14(16)20-15(11)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone has a molecular weight of 418.15 g/mol, XLogP of 5.46, 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-(2,3,5-trimethylphenoxy)ethanone is sourced from PubChem (CID 43799992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).