1-(5-bromothiophen-2-yl)butane-1,3-dione

C8H7BrO2S — CID 42614631

IUPAC1-(5-bromothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3
InChIKeyJXDALOQSBZBJTM-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.67
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)butane-1,3-dione

1-(5-bromothiophen-2-yl)butane-1,3-dione (PubChem CID 42614631) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)butane-1,3-dione
PubChem CID42614631
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name1-(5-bromothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3
InChIKeyJXDALOQSBZBJTM-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
CID 156570528
1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
1,3-bis(5-bromothiophen-2-yl)propan-1-one
CID 71671757
1-(5-bromothiophen-2-yl)-2-(N,3,5-trimethylanilino)ethanone
CID 63567722
1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one
CID 70926570

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-dione?
The IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-dione (CID 42614631) is 1-(5-bromothiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(5-bromothiophen-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)butane-1,3-dione?
The InChIKey is JXDALOQSBZBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)butane-1,3-dione?
1-(5-bromothiophen-2-yl)butane-1,3-dione has a molecular weight of 247.11 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 42614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).