5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

C13H9BrFNO2S — CID 113454064

IUPAC5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H9BrFNO2S/c14-9-3-8(5-16-6-9)7-19-10-1-2-12(15)11(4-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyGEPBVFPVPPJLIG-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.97
Rot. Bonds4

About 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (PubChem CID 113454064) has the molecular formula C13H9BrFNO2S and a molecular weight of 342.19 g/mol. Its IUPAC name is 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
PubChem CID113454064
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H9BrFNO2S/c14-9-3-8(5-16-6-9)7-19-10-1-2-12(15)11(4-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyGEPBVFPVPPJLIG-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

2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371653
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
CID 102999513

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (CID 113454064) is 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is O=C(O)c1cc(SCc2cncc(Br)c2)ccc1F.
What is the InChIKey of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The InChIKey is GEPBVFPVPPJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-9-3-8(5-16-6-9)7-19-10-1-2-12(15)11(4-10)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic 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 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 113454064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).