3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid

C11H19NO3S — CID 141069621

IUPAC3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid
SMILESCCC1=CNC(C)(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C11H19NO3S/c1-3-10-5-7-11(2,12-9-10)6-4-8-16(13,14)15/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,13,14,15)
InChIKeySWGXYGCFNBQWJX-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.87
Rot. Bonds5

About 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid

3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid (PubChem CID 141069621) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid
PubChem CID141069621
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid
SMILESCCC1=CNC(C)(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C11H19NO3S/c1-3-10-5-7-11(2,12-9-10)6-4-8-16(13,14)15/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,13,14,15)
InChIKeySWGXYGCFNBQWJX-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid (CID 141069621) is 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid is CCC1=CNC(C)(CCCS(=O)(=O)O)C=C1.
What is the InChIKey of 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid?
The InChIKey is SWGXYGCFNBQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-10-5-7-11(2,12-9-10)6-4-8-16(13,14)15/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid?
3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methyl-1H-pyridin-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 141069621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).