2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid

C14H11F2NO2S — CID 116788531

IUPAC2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC(F)(F)c1ccccc1
InChIInChI=1S/C14H11F2NO2S/c15-14(16,10-5-2-1-3-6-10)9-20-12-11(13(18)19)7-4-8-17-12/h1-8H,9H2,(H,18,19)
InChIKeyOBGRUQOMFMUNHS-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.66
Rot. Bonds5

About 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid

2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 116788531) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
PubChem CID116788531
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Name2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC(F)(F)c1ccccc1
InChIInChI=1S/C14H11F2NO2S/c15-14(16,10-5-2-1-3-6-10)9-20-12-11(13(18)19)7-4-8-17-12/h1-8H,9H2,(H,18,19)
InChIKeyOBGRUQOMFMUNHS-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
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2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid (CID 116788531) is 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SCC(F)(F)c1ccccc1.
What is the InChIKey of 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is OBGRUQOMFMUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c15-14(16,10-5-2-1-3-6-10)9-20-12-11(13(18)19)7-4-8-17-12/h1-8H,9H2,(H,18,19).
What are the key properties of 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid?
2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 116788531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).