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

C13H9F2NO2S — CID 63099818

IUPAC3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1cc(F)ccc1F
InChIInChI=1S/C13H9F2NO2S/c14-9-3-4-10(15)11(6-9)19-7-8-2-1-5-16-12(8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyVWLCUKSORNDDLE-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.35
Rot. Bonds4

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

3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 63099818) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID63099818
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1cc(F)ccc1F
InChIInChI=1S/C13H9F2NO2S/c14-9-3-4-10(15)11(6-9)19-7-8-2-1-5-16-12(8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyVWLCUKSORNDDLE-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

2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198319
8-[(2,5-difluorophenyl)sulfanylmethyl]quinolin-5-amine
CID 43518973
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 114791988
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63381907
3-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106926135
3-(thiophen-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098916
3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63099626
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
3-[(2,4-difluorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62468556
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 63099818) is 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1CSc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is VWLCUKSORNDDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-9-3-4-10(15)11(6-9)19-7-8-2-1-5-16-12(8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-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 3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63099818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).