4-bromo-3-methylsulfanylbenzoic acid

C8H7BrO2S — CID 86047371

IUPAC4-bromo-3-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyRHYDEIRJFPKZAE-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.87
Rot. Bonds2

About 4-bromo-3-methylsulfanylbenzoic acid

4-bromo-3-methylsulfanylbenzoic acid (PubChem CID 86047371) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 4-bromo-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-methylsulfanylbenzoic acid
PubChem CID86047371
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name4-bromo-3-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyRHYDEIRJFPKZAE-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-methylsulfanylbenzoic acid 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 4-bromo-3-methylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-3-methylsulfanylbenzoic acid (CID 86047371) is 4-bromo-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-3-methylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-3-methylsulfanylbenzoic acid is CSc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-methylsulfanylbenzoic acid?
The InChIKey is RHYDEIRJFPKZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of 4-bromo-3-methylsulfanylbenzoic acid?
4-bromo-3-methylsulfanylbenzoic acid has a molecular weight of 247.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 86047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).