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

C13H19NO3S — CID 106449560

IUPAC4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESCCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-5-17-6-7-18-12-11(13(15)16)9(2)8-10(3)14-12/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyBCYWPMZTOUUJLP-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.92
Rot. Bonds7

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

4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 106449560) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID106449560
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESCCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-5-17-6-7-18-12-11(13(15)16)9(2)8-10(3)14-12/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyBCYWPMZTOUUJLP-UHFFFAOYSA-N
XLogP2.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid (CID 106449560) is 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid is CCCOCCSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is BCYWPMZTOUUJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-5-17-6-7-18-12-11(13(15)16)9(2)8-10(3)14-12/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 106449560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).