4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid

C13H9BrFNO2S — CID 79554451

IUPAC4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cc(Br)ccc2F)ccn1
InChIInChI=1S/C13H9BrFNO2S/c14-9-1-2-11(15)8(5-9)7-19-10-3-4-16-12(6-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyVCRHAEUOTGYPCW-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.97
Rot. Bonds4

About 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554451) has the molecular formula C13H9BrFNO2S and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554451
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cc(Br)ccc2F)ccn1
InChIInChI=1S/C13H9BrFNO2S/c14-9-1-2-11(15)8(5-9)7-19-10-3-4-16-12(6-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyVCRHAEUOTGYPCW-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

4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554792
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 66161023
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554481
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79554451) is 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(SCc2cc(Br)ccc2F)ccn1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is VCRHAEUOTGYPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-9-1-2-11(15)8(5-9)7-19-10-3-4-16-12(6-10)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-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 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).