2-bromo-4,5-dimethylbenzenethiol

C8H9BrS — CID 50999475

IUPAC2-bromo-4,5-dimethylbenzenethiol
SMILESCc1cc(S)c(Br)cc1C
InChIInChI=1S/C8H9BrS/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
InChIKeyCFWIHBFAJUYDOD-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.35
Rot. Bonds

About 2-bromo-4,5-dimethylbenzenethiol

2-bromo-4,5-dimethylbenzenethiol (PubChem CID 50999475) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 2-bromo-4,5-dimethylbenzenethiol.

Molecular Properties

Compound Name2-bromo-4,5-dimethylbenzenethiol
PubChem CID50999475
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name2-bromo-4,5-dimethylbenzenethiol
SMILESCc1cc(S)c(Br)cc1C
InChIInChI=1S/C8H9BrS/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
InChIKeyCFWIHBFAJUYDOD-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-4,5-dimethylbenzenethiol 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 2-bromo-4,5-dimethylbenzenethiol?
The IUPAC name of 2-bromo-4,5-dimethylbenzenethiol (CID 50999475) is 2-bromo-4,5-dimethylbenzenethiol.
What is the SMILES notation for 2-bromo-4,5-dimethylbenzenethiol?
The canonical SMILES for 2-bromo-4,5-dimethylbenzenethiol is Cc1cc(S)c(Br)cc1C.
What is the InChIKey of 2-bromo-4,5-dimethylbenzenethiol?
The InChIKey is CFWIHBFAJUYDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3.
What are the key properties of 2-bromo-4,5-dimethylbenzenethiol?
2-bromo-4,5-dimethylbenzenethiol has a molecular weight of 217.13 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethylbenzenethiol is sourced from PubChem (CID 50999475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).