5-Bromo-4-fluoro-2-methylbenzenethiol

C7H6BrFS — CID 50998617

IUPAC5-bromo-4-fluoro-2-methylbenzenethiol
SMILESCC1=CC(=C(C=C1S)Br)F
InChIInChI=1S/C7H6BrFS/c1-4-2-6(9)5(8)3-7(4)10/h2-3,10H,1H3
InChIKeyQMOWUZVKXPQDQS-UHFFFAOYSA-N
MW221.09 g/mol
LogP3.20
Rot. Bonds

About 5-Bromo-4-fluoro-2-methylbenzenethiol

5-Bromo-4-fluoro-2-methylbenzenethiol (PubChem CID 50998617) has the molecular formula C7H6BrFS and a molecular weight of 221.09 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methylbenzenethiol.

Molecular Properties

Compound Name5-Bromo-4-fluoro-2-methylbenzenethiol
PubChem CID50998617
Molecular FormulaC7H6BrFS
Molecular Weight221.09 g/mol
Exact Mass219.94
IUPAC Name5-bromo-4-fluoro-2-methylbenzenethiol
SMILESCC1=CC(=C(C=C1S)Br)F
InChIInChI=1S/C7H6BrFS/c1-4-2-6(9)5(8)3-7(4)10/h2-3,10H,1H3
InChIKeyQMOWUZVKXPQDQS-UHFFFAOYSA-N
XLogP3.20
TPSA1.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity120

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-Bromo-4-fluoro-2-methylbenzenethiol 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 5-Bromo-4-fluoro-2-methylbenzenethiol?
The IUPAC name of 5-Bromo-4-fluoro-2-methylbenzenethiol (CID 50998617) is 5-bromo-4-fluoro-2-methylbenzenethiol.
What is the SMILES notation for 5-Bromo-4-fluoro-2-methylbenzenethiol?
The canonical SMILES for 5-Bromo-4-fluoro-2-methylbenzenethiol is CC1=CC(=C(C=C1S)Br)F.
What is the InChIKey of 5-Bromo-4-fluoro-2-methylbenzenethiol?
The InChIKey is QMOWUZVKXPQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFS/c1-4-2-6(9)5(8)3-7(4)10/h2-3,10H,1H3.
What are the key properties of 5-Bromo-4-fluoro-2-methylbenzenethiol?
5-Bromo-4-fluoro-2-methylbenzenethiol has a molecular weight of 221.09 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Bromo-4-fluoro-2-methylbenzenethiol is sourced from PubChem (CID 50998617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).