6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid

C12H7Cl2NO2S — CID 29035627

IUPAC6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2cc(Cl)ccc2Cl)nc1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-2-3-9(14)10(5-8)18-11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
InChIKeyZIJAPTSMKDIXOT-UHFFFAOYSA-N
MW300.17 g/mol
LogP4.24
Rot. Bonds3

About 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid

6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 29035627) has the molecular formula C12H7Cl2NO2S and a molecular weight of 300.17 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID29035627
Molecular FormulaC12H7Cl2NO2S
Molecular Weight300.17 g/mol
Exact Mass298.96
IUPAC Name6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2cc(Cl)ccc2Cl)nc1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-2-3-9(14)10(5-8)18-11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
InChIKeyZIJAPTSMKDIXOT-UHFFFAOYSA-N
XLogP4.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid (CID 29035627) is 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2cc(Cl)ccc2Cl)nc1.
What is the InChIKey of 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is ZIJAPTSMKDIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO2S/c13-8-2-3-9(14)10(5-8)18-11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17).
What are the key properties of 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid?
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 300.17 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 29035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).