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

C13H9BrFNO2S — CID 61301260

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H9BrFNO2S/c14-10-2-1-9(11(15)6-10)7-19-12-5-8(13(17)18)3-4-16-12/h1-6H,7H2,(H,17,18)
InChIKeyRKPIIYRODGUEHL-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.97
Rot. Bonds4

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 61301260) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID61301260
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H9BrFNO2S/c14-10-2-1-9(11(15)6-10)7-19-12-5-8(13(17)18)3-4-16-12/h1-6H,7H2,(H,17,18)
InChIKeyRKPIIYRODGUEHL-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

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300693
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 66362290
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 79772568

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 61301260) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is RKPIIYRODGUEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-10-2-1-9(11(15)6-10)7-19-12-5-8(13(17)18)3-4-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-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-4-carboxylic acid is sourced from PubChem (CID 61301260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).