2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid

C13H9F2NO2S — CID 114198319

IUPAC2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CSc1cc(F)ccc1F
InChIInChI=1S/C13H9F2NO2S/c14-8-3-4-10(15)12(6-8)19-7-11-9(13(17)18)2-1-5-16-11/h1-6H,7H2,(H,17,18)
InChIKeyUSWKEYASGBVNHW-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.35
Rot. Bonds4

About 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid

2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 114198319) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
PubChem CID114198319
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CSc1cc(F)ccc1F
InChIInChI=1S/C13H9F2NO2S/c14-8-3-4-10(15)12(6-8)19-7-11-9(13(17)18)2-1-5-16-11/h1-6H,7H2,(H,17,18)
InChIKeyUSWKEYASGBVNHW-UHFFFAOYSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198323
2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198329
8-[(2,5-difluorophenyl)sulfanylmethyl]quinolin-5-amine
CID 43518973
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
2-[(2-fluoro-5-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 114198283
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 62228145

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid (CID 114198319) is 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CSc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The InChIKey is USWKEYASGBVNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-8-3-4-10(15)12(6-8)19-7-11-9(13(17)18)2-1-5-16-11/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).