2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid

C13H10BrNO2S — CID 79713427

IUPAC2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(Br)cnc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10BrNO2S/c1-8-6-9(14)7-15-12(8)18-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyRNJZRGVPSSOZSE-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.00
Rot. Bonds3

About 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid

2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 79713427) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID79713427
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(Br)cnc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10BrNO2S/c1-8-6-9(14)7-15-12(8)18-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyRNJZRGVPSSOZSE-UHFFFAOYSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic 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 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid (CID 79713427) is 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid is Cc1cc(Br)cnc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is RNJZRGVPSSOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-8-6-9(14)7-15-12(8)18-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid?
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 324.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 79713427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).