5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide

C11H14Cl2N2O2S — CID 113239579

IUPAC5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(17,6-18-2)5-15-10(16)7-3-8(12)9(13)14-4-7/h3-4,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyZJRHOZGUOXMSHG-UHFFFAOYSA-N
MW309.22 g/mol
LogP2.23
Rot. Bonds5

About 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide

5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide (PubChem CID 113239579) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
PubChem CID113239579
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(17,6-18-2)5-15-10(16)7-3-8(12)9(13)14-4-7/h3-4,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyZJRHOZGUOXMSHG-UHFFFAOYSA-N
XLogP2.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide (CID 113239579) is 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide is CSCC(C)(O)CNC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide?
The InChIKey is ZJRHOZGUOXMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-11(17,6-18-2)5-15-10(16)7-3-8(12)9(13)14-4-7/h3-4,17H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide?
5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide has a molecular weight of 309.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 113239579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).