2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone

C7H6BrClOS — CID 103407197

IUPAC2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
SMILESCc1csc(C(=O)CBr)c1Cl
InChIInChI=1S/C7H6BrClOS/c1-4-3-11-7(6(4)9)5(10)2-8/h3H,2H2,1H3
InChIKeyJVVFEBHITKLHPT-UHFFFAOYSA-N
MW253.55 g/mol
LogP3.29
Rot. Bonds2

About 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone

2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone (PubChem CID 103407197) has the molecular formula C7H6BrClOS and a molecular weight of 253.55 g/mol. Its IUPAC name is 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
PubChem CID103407197
Molecular FormulaC7H6BrClOS
Molecular Weight253.55 g/mol
Exact Mass251.90
IUPAC Name2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
SMILESCc1csc(C(=O)CBr)c1Cl
InChIInChI=1S/C7H6BrClOS/c1-4-3-11-7(6(4)9)5(10)2-8/h3H,2H2,1H3
InChIKeyJVVFEBHITKLHPT-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone 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

2-bromo-1-(3,4-dichlorothiophen-2-yl)ethanone
CID 54507471
1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone
CID 103407790
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 103407449
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697
3-chloro-N-(1,3-dibromo-2-methylpropan-2-yl)-4-methylthiophene-2-carboxamide
CID 103406130
2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407561
1-(3-chloro-4-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103407745
1-(3-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-one
CID 103407395
1-(3-chloro-4-methylthiophen-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 103407837
N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 106846016
2-(2-bromo-5-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407677
N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103406104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone (CID 103407197) is 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone is Cc1csc(C(=O)CBr)c1Cl.
What is the InChIKey of 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The InChIKey is JVVFEBHITKLHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClOS/c1-4-3-11-7(6(4)9)5(10)2-8/h3H,2H2,1H3.
What are the key properties of 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone has a molecular weight of 253.55 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 103407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).