3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene

C12H9BrCl2S — CID 63799658

IUPAC3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
SMILESClc1cccc(CC(Cl)c2sccc2Br)c1
InChIInChI=1S/C12H9BrCl2S/c13-10-4-5-16-12(10)11(15)7-8-2-1-3-9(14)6-8/h1-6,11H,7H2
InChIKeyABEDMGFAOLOWPG-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.69
Rot. Bonds3

About 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene

3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene (PubChem CID 63799658) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
PubChem CID63799658
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
SMILESClc1cccc(CC(Cl)c2sccc2Br)c1
InChIInChI=1S/C12H9BrCl2S/c13-10-4-5-16-12(10)11(15)7-8-2-1-3-9(14)6-8/h1-6,11H,7H2
InChIKeyABEDMGFAOLOWPG-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene 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

3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene
CID 63800008
N-[1-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63796209
4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
CID 66460593
3-bromo-2-chloro-5-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
CID 102836654
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 113297998
1-(3-bromothiophen-2-yl)-3-(3-chlorophenyl)-N-ethylpropan-2-amine
CID 63412081
1-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]-4-iodobenzene
CID 114026446
1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
2-bromo-5-[1-chloro-2-(3-chlorophenyl)ethyl]-3-methylthiophene
CID 79997119
2-(3-chlorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
CID 80529067
1-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]-4,5-dimethoxybenzene
CID 63432399
3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
CID 80530538

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene?
The IUPAC name of 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene (CID 63799658) is 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene?
The canonical SMILES for 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene is Clc1cccc(CC(Cl)c2sccc2Br)c1.
What is the InChIKey of 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene?
The InChIKey is ABEDMGFAOLOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c13-10-4-5-16-12(10)11(15)7-8-2-1-3-9(14)6-8/h1-6,11H,7H2.
What are the key properties of 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene?
3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene has a molecular weight of 336.08 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene is sourced from PubChem (CID 63799658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).