2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid

C13H12N2O2S — CID 63265060

IUPAC2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1cccnc1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11-4-2-7-15-12(11)18-8-5-10-3-1-6-14-9-10/h1-4,6-7,9H,5,8H2,(H,16,17)
InChIKeyBDWNJELFVHETQJ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.51
Rot. Bonds5

About 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid

2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 63265060) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID63265060
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1cccnc1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11-4-2-7-15-12(11)18-8-5-10-3-1-6-14-9-10/h1-4,6-7,9H,5,8H2,(H,16,17)
InChIKeyBDWNJELFVHETQJ-UHFFFAOYSA-N
XLogP2.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
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2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
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2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
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6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid (CID 63265060) is 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCCc1cccnc1.
What is the InChIKey of 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is BDWNJELFVHETQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)11-4-2-7-15-12(11)18-8-5-10-3-1-6-14-9-10/h1-4,6-7,9H,5,8H2,(H,16,17).
What are the key properties of 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid?
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).