2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one

C7H5Br3OS — CID 80532508

IUPAC2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one
SMILESCC(Br)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C7H5Br3OS/c1-3(8)6(11)5-2-4(9)7(10)12-5/h2-3H,1H3
InChIKeySYHVHECLBINJOT-UHFFFAOYSA-N
MW376.90 g/mol
LogP4.24
Rot. Bonds2

About 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one

2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one (PubChem CID 80532508) has the molecular formula C7H5Br3OS and a molecular weight of 376.90 g/mol. Its IUPAC name is 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one
PubChem CID80532508
Molecular FormulaC7H5Br3OS
Molecular Weight376.90 g/mol
Exact Mass373.76
IUPAC Name2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one
SMILESCC(Br)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C7H5Br3OS/c1-3(8)6(11)5-2-4(9)7(10)12-5/h2-3H,1H3
InChIKeySYHVHECLBINJOT-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.90
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-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

4,5-dibromothiophene-2-carbonyl bromide
CID 15753564
1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80532609
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
4,5-dibromo-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 80536678
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
CID 142706834
1-(4,5-dibromothiophen-2-yl)-3-methylbut-2-en-1-one
CID 115780757
N-(4-amino-4-oxobutan-2-yl)-4,5-dibromothiophene-2-carboxamide
CID 115649755
4,5-dibromo-N-propan-2-yl-N-propylthiophene-2-carboxamide
CID 80536635
4,5-dibromo-N-tert-butylthiophene-2-carboxamide
CID 15790561
4,5-dibromo-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 71627844

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one (CID 80532508) is 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one is CC(Br)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one?
The InChIKey is SYHVHECLBINJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br3OS/c1-3(8)6(11)5-2-4(9)7(10)12-5/h2-3H,1H3.
What are the key properties of 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one?
2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one has a molecular weight of 376.90 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one is sourced from PubChem (CID 80532508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).