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

C12H16Br2O2S — CID 43799081

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
SMILESCC(C)CC(C)OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H16Br2O2S/c1-7(2)4-8(3)16-6-10(15)9-5-11(13)17-12(9)14/h5,7-8H,4,6H2,1-3H3
InChIKeyVGGYHMJYMXDIJK-UHFFFAOYSA-N
MW384.13 g/mol
LogP4.91
Rot. Bonds6

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

1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone (PubChem CID 43799081) has the molecular formula C12H16Br2O2S and a molecular weight of 384.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
PubChem CID43799081
Molecular FormulaC12H16Br2O2S
Molecular Weight384.13 g/mol
Exact Mass381.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
SMILESCC(C)CC(C)OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H16Br2O2S/c1-7(2)4-8(3)16-6-10(15)9-5-11(13)17-12(9)14/h5,7-8H,4,6H2,1-3H3
InChIKeyVGGYHMJYMXDIJK-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone (CID 43799081) is 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone is CC(C)CC(C)OCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone?
The InChIKey is VGGYHMJYMXDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2S/c1-7(2)4-8(3)16-6-10(15)9-5-11(13)17-12(9)14/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone has a molecular weight of 384.13 g/mol, XLogP of 4.91, 6 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-(4-methylpentan-2-yloxy)ethanone is sourced from PubChem (CID 43799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).