2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one

C8H7Br3OS — CID 63386483

IUPAC2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one
SMILESCCC(Br)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H7Br3OS/c1-2-5(9)7(12)4-3-6(10)13-8(4)11/h3,5H,2H2,1H3
InChIKeyPMBOFIWWFLQDOD-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.63
Rot. Bonds3

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

2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one (PubChem CID 63386483) has the molecular formula C8H7Br3OS and a molecular weight of 390.92 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one
PubChem CID63386483
Molecular FormulaC8H7Br3OS
Molecular Weight390.92 g/mol
Exact Mass387.78
IUPAC Name2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one
SMILESCCC(Br)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H7Br3OS/c1-2-5(9)7(12)4-3-6(10)13-8(4)11/h3,5H,2H2,1H3
InChIKeyPMBOFIWWFLQDOD-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one (CID 63386483) is 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one is CCC(Br)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one?
The InChIKey is PMBOFIWWFLQDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br3OS/c1-2-5(9)7(12)4-3-6(10)13-8(4)11/h3,5H,2H2,1H3.
What are the key properties of 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one?
2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one has a molecular weight of 390.92 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one is sourced from PubChem (CID 63386483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).