6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid

C12H7F2NO2S — CID 55053470

IUPAC6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H7F2NO2S/c13-8-5-4-7(6-9(8)14)18-11-3-1-2-10(15-11)12(16)17/h1-6H,(H,16,17)
InChIKeyKDWBDMKKLQLGJB-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.21
Rot. Bonds3

About 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid

6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 55053470) has the molecular formula C12H7F2NO2S and a molecular weight of 267.26 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID55053470
Molecular FormulaC12H7F2NO2S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H7F2NO2S/c13-8-5-4-7(6-9(8)14)18-11-3-1-2-10(15-11)12(16)17/h1-6H,(H,16,17)
InChIKeyKDWBDMKKLQLGJB-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid (CID 55053470) is 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid is O=C(O)c1cccc(Sc2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is KDWBDMKKLQLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO2S/c13-8-5-4-7(6-9(8)14)18-11-3-1-2-10(15-11)12(16)17/h1-6H,(H,16,17).
What are the key properties of 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 55053470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).