1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one

C9H8Br2OS — CID 115780483

IUPAC1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H8Br2OS/c1-5(2)3-7(12)8-4-6(10)9(11)13-8/h4H,1,3H2,2H3
InChIKeyCYIMSVBBAXIYKX-UHFFFAOYSA-N
MW324.04 g/mol
LogP4.42
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one

1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one (PubChem CID 115780483) has the molecular formula C9H8Br2OS and a molecular weight of 324.04 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
PubChem CID115780483
Molecular FormulaC9H8Br2OS
Molecular Weight324.04 g/mol
Exact Mass321.87
IUPAC Name1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H8Br2OS/c1-5(2)3-7(12)8-4-6(10)9(11)13-8/h4H,1,3H2,2H3
InChIKeyCYIMSVBBAXIYKX-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.04
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878
4,5-dibromo-N-(2-bromoprop-2-enyl)thiophene-2-carboxamide
CID 47439346
1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114970028
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
CID 156570528
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 80532588
4,5-dibromothiophene-2-carbonyl bromide
CID 15753564
1-(4,5-dibromothiophen-2-yl)-3-methylbut-2-en-1-one
CID 115780757
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
CID 114974548
1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one (CID 115780483) is 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is CYIMSVBBAXIYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2OS/c1-5(2)3-7(12)8-4-6(10)9(11)13-8/h4H,1,3H2,2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one?
1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 324.04 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 115780483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).