2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H9BrFNO2S — CID 43385187

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO2S/c14-9-4-3-8(11(15)6-9)7-19-12-10(13(17)18)2-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyUGOPVZKGNRWJOJ-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.97
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 43385187) has the molecular formula C13H9BrFNO2S and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID43385187
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO2S/c14-9-4-3-8(11(15)6-9)7-19-12-10(13(17)18)2-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyUGOPVZKGNRWJOJ-UHFFFAOYSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 63744676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 43385187) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UGOPVZKGNRWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-9-4-3-8(11(15)6-9)7-19-12-10(13(17)18)2-1-5-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43385187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).