3-(4-bromophenyl)-2,5-dichlorobenzenethiol

C12H7BrCl2S — CID 57142660

IUPAC3-(4-bromophenyl)-2,5-dichlorobenzenethiol
SMILESSc1cc(Cl)cc(-c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C12H7BrCl2S/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(16)12(10)15/h1-6,16H
InChIKeyFKWSULLFJGWWBD-UHFFFAOYSA-N
MW334.07 g/mol
LogP5.71
Rot. Bonds1

About 3-(4-bromophenyl)-2,5-dichlorobenzenethiol

3-(4-bromophenyl)-2,5-dichlorobenzenethiol (PubChem CID 57142660) has the molecular formula C12H7BrCl2S and a molecular weight of 334.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,5-dichlorobenzenethiol.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,5-dichlorobenzenethiol
PubChem CID57142660
Molecular FormulaC12H7BrCl2S
Molecular Weight334.07 g/mol
Exact Mass331.88
IUPAC Name3-(4-bromophenyl)-2,5-dichlorobenzenethiol
SMILESSc1cc(Cl)cc(-c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C12H7BrCl2S/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(16)12(10)15/h1-6,16H
InChIKeyFKWSULLFJGWWBD-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.07
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(4-bromophenyl)-2,5-dichlorobenzenethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,5-dichlorobenzenethiol?
The IUPAC name of 3-(4-bromophenyl)-2,5-dichlorobenzenethiol (CID 57142660) is 3-(4-bromophenyl)-2,5-dichlorobenzenethiol.
What is the SMILES notation for 3-(4-bromophenyl)-2,5-dichlorobenzenethiol?
The canonical SMILES for 3-(4-bromophenyl)-2,5-dichlorobenzenethiol is Sc1cc(Cl)cc(-c2ccc(Br)cc2)c1Cl.
What is the InChIKey of 3-(4-bromophenyl)-2,5-dichlorobenzenethiol?
The InChIKey is FKWSULLFJGWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2S/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(16)12(10)15/h1-6,16H.
What are the key properties of 3-(4-bromophenyl)-2,5-dichlorobenzenethiol?
3-(4-bromophenyl)-2,5-dichlorobenzenethiol has a molecular weight of 334.07 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,5-dichlorobenzenethiol is sourced from PubChem (CID 57142660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).