6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid

C11H15NO3S — CID 61485145

IUPAC6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(C)OCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C11H15NO3S/c1-8(2)15-5-6-16-10-4-3-9(7-12-10)11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyQVVICIXXZCKHOX-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.30
Rot. Bonds6

About 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid

6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 61485145) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID61485145
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(C)OCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C11H15NO3S/c1-8(2)15-5-6-16-10-4-3-9(7-12-10)11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyQVVICIXXZCKHOX-UHFFFAOYSA-N
XLogP2.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.30
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 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid (CID 61485145) is 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid is CC(C)OCCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is QVVICIXXZCKHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8(2)15-5-6-16-10-4-3-9(7-12-10)11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid?
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61485145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).