3-bromo-5-chlorobenzenethiol

C6H4BrClS — CID 51000077

IUPAC3-bromo-5-chlorobenzenethiol
SMILESSc1cc(Cl)cc(Br)c1
InChIInChI=1S/C6H4BrClS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKeyUZUXOOFXQLBGNH-UHFFFAOYSA-N
MW223.52 g/mol
LogP3.39
Rot. Bonds

About 3-bromo-5-chlorobenzenethiol

3-bromo-5-chlorobenzenethiol (PubChem CID 51000077) has the molecular formula C6H4BrClS and a molecular weight of 223.52 g/mol. Its IUPAC name is 3-bromo-5-chlorobenzenethiol.

Molecular Properties

Compound Name3-bromo-5-chlorobenzenethiol
PubChem CID51000077
Molecular FormulaC6H4BrClS
Molecular Weight223.52 g/mol
Exact Mass221.89
IUPAC Name3-bromo-5-chlorobenzenethiol
SMILESSc1cc(Cl)cc(Br)c1
InChIInChI=1S/C6H4BrClS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKeyUZUXOOFXQLBGNH-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-chlorobenzenethiol 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-bromo-5-chlorobenzenethiol?
The IUPAC name of 3-bromo-5-chlorobenzenethiol (CID 51000077) is 3-bromo-5-chlorobenzenethiol.
What is the SMILES notation for 3-bromo-5-chlorobenzenethiol?
The canonical SMILES for 3-bromo-5-chlorobenzenethiol is Sc1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chlorobenzenethiol?
The InChIKey is UZUXOOFXQLBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H.
What are the key properties of 3-bromo-5-chlorobenzenethiol?
3-bromo-5-chlorobenzenethiol has a molecular weight of 223.52 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chlorobenzenethiol is sourced from PubChem (CID 51000077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).