1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one

C10H12Br2O3S2 — CID 114974548

IUPAC1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H12Br2O3S2/c1-2-17(14,15)5-3-4-8(13)9-6-7(11)10(12)16-9/h6H,2-5H2,1H3
InChIKeyFDLUMMRHVPHMPC-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.67
Rot. Bonds6

About 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one

1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one (PubChem CID 114974548) has the molecular formula C10H12Br2O3S2 and a molecular weight of 404.15 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
PubChem CID114974548
Molecular FormulaC10H12Br2O3S2
Molecular Weight404.15 g/mol
Exact Mass401.86
IUPAC Name1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H12Br2O3S2/c1-2-17(14,15)5-3-4-8(13)9-6-7(11)10(12)16-9/h6H,2-5H2,1H3
InChIKeyFDLUMMRHVPHMPC-UHFFFAOYSA-N
XLogP3.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114970028
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780483
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974614
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974512

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one (CID 114974548) is 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one?
The InChIKey is FDLUMMRHVPHMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3S2/c1-2-17(14,15)5-3-4-8(13)9-6-7(11)10(12)16-9/h6H,2-5H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one?
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one has a molecular weight of 404.15 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 114974548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).