sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate

C13H8Cl2NNaO2S — CID 23711150

IUPACsodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate
SMILESO=C([O-])c1ccc(SCc2c(Cl)cccc2Cl)cn1.[Na+]
InChIInChI=1S/C13H9Cl2NO2S.Na/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-12(13(17)18)16-6-8;/h1-6H,7H2,(H,17,18);/q;+1/p-1
InChIKeyNMLODMGQYKILFO-UHFFFAOYSA-M
MW336.18 g/mol
LogP0.05
Rot. Bonds4

About sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate

sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate (PubChem CID 23711150) has the molecular formula C13H8Cl2NNaO2S and a molecular weight of 336.18 g/mol. Its IUPAC name is sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate
PubChem CID23711150
Molecular FormulaC13H8Cl2NNaO2S
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Namesodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate
SMILESO=C([O-])c1ccc(SCc2c(Cl)cccc2Cl)cn1.[Na+]
InChIInChI=1S/C13H9Cl2NO2S.Na/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-12(13(17)18)16-6-8;/h1-6H,7H2,(H,17,18);/q;+1/p-1
InChIKeyNMLODMGQYKILFO-UHFFFAOYSA-M
XLogP0.05
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyridinecarboxylic acid, 5-((3-chloropropyl)thio)-
CID 3052395
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
Methyl 4-[(2,6-dichlorophenyl)sulfanyl]-2-pyridinecarboxylate
CID 1476825
3-Benzoylsulfanylpyridine-2-carboxylic acid
CID 12361733
5-(Benzylsulfanyl)pyridine-2-carboxylic acid
CID 901955
Bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
CID 10475087
3-[(3-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361734
3-[(2-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361735
3-[(4-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361736
3-[(4-Methylbenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361741
3-[(4-Fluorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361742
5-[(3-Chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 12457895

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate?
The IUPAC name of sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate (CID 23711150) is sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate is O=C([O-])c1ccc(SCc2c(Cl)cccc2Cl)cn1.[Na+].
What is the InChIKey of sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate?
The InChIKey is NMLODMGQYKILFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Cl2NO2S.Na/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-12(13(17)18)16-6-8;/h1-6H,7H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate?
sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate has a molecular weight of 336.18 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2,6-dichlorophenyl)methylsulfanyl]pyridine-2-carboxylate is sourced from PubChem (CID 23711150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).