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

C10H10Br2OS — CID 115802878

IUPAC1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H10Br2OS/c1-6(2)3-4-8(13)9-5-7(11)10(12)14-9/h5H,1,3-4H2,2H3
InChIKeyATLQLGOIDAQXJI-UHFFFAOYSA-N
MW338.06 g/mol
LogP4.81
Rot. Bonds4

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

1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one (PubChem CID 115802878) has the molecular formula C10H10Br2OS and a molecular weight of 338.06 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
PubChem CID115802878
Molecular FormulaC10H10Br2OS
Molecular Weight338.06 g/mol
Exact Mass335.88
IUPAC Name1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H10Br2OS/c1-6(2)3-4-8(13)9-5-7(11)10(12)14-9/h5H,1,3-4H2,2H3
InChIKeyATLQLGOIDAQXJI-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.06
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780483
1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114970028
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
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
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
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-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
1-(4,5-dibromothiophen-2-yl)-2-(2,4-difluorophenyl)ethanone
CID 80532645

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one (CID 115802878) is 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one?
The InChIKey is ATLQLGOIDAQXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2OS/c1-6(2)3-4-8(13)9-5-7(11)10(12)14-9/h5H,1,3-4H2,2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one?
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one has a molecular weight of 338.06 g/mol, XLogP of 4.81, 4 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)-4-methylpent-4-en-1-one is sourced from PubChem (CID 115802878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).