1-(2,5-dibromothiophen-3-yl)pentan-3-one

C9H10Br2OS — CID 122517209

IUPAC1-(2,5-dibromothiophen-3-yl)pentan-3-one
SMILESCCC(=O)CCc1cc(Br)sc1Br
InChIInChI=1S/C9H10Br2OS/c1-2-7(12)4-3-6-5-8(10)13-9(6)11/h5H,2-4H2,1H3
InChIKeyUYFFYSPZTIBYGG-UHFFFAOYSA-N
MW326.05 g/mol
LogP4.18
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)pentan-3-one

1-(2,5-dibromothiophen-3-yl)pentan-3-one (PubChem CID 122517209) has the molecular formula C9H10Br2OS and a molecular weight of 326.05 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)pentan-3-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)pentan-3-one
PubChem CID122517209
Molecular FormulaC9H10Br2OS
Molecular Weight326.05 g/mol
Exact Mass323.88
IUPAC Name1-(2,5-dibromothiophen-3-yl)pentan-3-one
SMILESCCC(=O)CCc1cc(Br)sc1Br
InChIInChI=1S/C9H10Br2OS/c1-2-7(12)4-3-6-5-8(10)13-9(6)11/h5H,2-4H2,1H3
InChIKeyUYFFYSPZTIBYGG-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.05
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)pentan-3-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)pentan-3-one (CID 122517209) is 1-(2,5-dibromothiophen-3-yl)pentan-3-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)pentan-3-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)pentan-3-one is CCC(=O)CCc1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)pentan-3-one?
The InChIKey is UYFFYSPZTIBYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2OS/c1-2-7(12)4-3-6-5-8(10)13-9(6)11/h5H,2-4H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)pentan-3-one?
1-(2,5-dibromothiophen-3-yl)pentan-3-one has a molecular weight of 326.05 g/mol, XLogP of 4.18, 4 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)pentan-3-one is sourced from PubChem (CID 122517209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).