1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone

C15H14Br2OS — CID 114021988

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)c2cc(Br)sc2Br)c(C)c1
InChIInChI=1S/C15H14Br2OS/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-14(16)19-15(12)17/h4-5,7H,6H2,1-3H3
InChIKeyFPXFBWFPPXIWAH-UHFFFAOYSA-N
MW402.15 g/mol
LogP5.62
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 114021988) has the molecular formula C15H14Br2OS and a molecular weight of 402.15 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID114021988
Molecular FormulaC15H14Br2OS
Molecular Weight402.15 g/mol
Exact Mass399.91
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)c2cc(Br)sc2Br)c(C)c1
InChIInChI=1S/C15H14Br2OS/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-14(16)19-15(12)17/h4-5,7H,6H2,1-3H3
InChIKeyFPXFBWFPPXIWAH-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.15
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63491825
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)ethanone
CID 43344934
1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 43799992
1-(2,5-dibromothiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636293
1-(2,5-dibromothiophen-3-yl)-2-methylsulfonylethanone
CID 62784747
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 43220072
1-(2,5-dibromothiophen-3-yl)-2-thiophen-2-ylethanone
CID 107962768
1-(2,4-difluoro-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966095
(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 107960045
1-(2-methylfuran-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 104789347
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)sulfinylethanone
CID 64640545
1-(2,5-dibromothiophen-3-yl)-2-(4-methylphenyl)sulfonylethanone
CID 64644455

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone (CID 114021988) is 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)c2cc(Br)sc2Br)c(C)c1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is FPXFBWFPPXIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2OS/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-14(16)19-15(12)17/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 402.15 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 114021988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).