4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid

C13H19NO2S — CID 60704995

IUPAC4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCC(C)C)n1
InChIInChI=1S/C13H19NO2S/c1-8(2)5-6-17-12-11(13(15)16)9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyGWZYCYSHZZQJTQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.53
Rot. Bonds5

About 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid

4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 60704995) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
PubChem CID60704995
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCC(C)C)n1
InChIInChI=1S/C13H19NO2S/c1-8(2)5-6-17-12-11(13(15)16)9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyGWZYCYSHZZQJTQ-UHFFFAOYSA-N
XLogP3.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid (CID 60704995) is 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCCC(C)C)n1.
What is the InChIKey of 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is GWZYCYSHZZQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8(2)5-6-17-12-11(13(15)16)9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 60704995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).