1-ethyl-2H-pyridine;methanesulfonic acid

C8H15NO3S — CID 172835335

IUPAC1-ethyl-2H-pyridine;methanesulfonic acid
SMILESCCN1C=CC=CC1.CS(=O)(=O)O
InChIInChI=1S/C7H11N.CH4O3S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h3-6H,2,7H2,1H3;1H3,(H,2,3,4)
InChIKeyWBOUDGWJGPJQAB-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.90
Rot. Bonds1

About 1-ethyl-2H-pyridine;methanesulfonic acid

1-ethyl-2H-pyridine;methanesulfonic acid (PubChem CID 172835335) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-ethyl-2H-pyridine;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-2H-pyridine;methanesulfonic acid
PubChem CID172835335
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-ethyl-2H-pyridine;methanesulfonic acid
SMILESCCN1C=CC=CC1.CS(=O)(=O)O
InChIInChI=1S/C7H11N.CH4O3S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h3-6H,2,7H2,1H3;1H3,(H,2,3,4)
InChIKeyWBOUDGWJGPJQAB-UHFFFAOYSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-2H-pyridine;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-pyridine;methanesulfonic acid?
The IUPAC name of 1-ethyl-2H-pyridine;methanesulfonic acid (CID 172835335) is 1-ethyl-2H-pyridine;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-2H-pyridine;methanesulfonic acid?
The canonical SMILES for 1-ethyl-2H-pyridine;methanesulfonic acid is CCN1C=CC=CC1.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-2H-pyridine;methanesulfonic acid?
The InChIKey is WBOUDGWJGPJQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.CH4O3S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h3-6H,2,7H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-2H-pyridine;methanesulfonic acid?
1-ethyl-2H-pyridine;methanesulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-pyridine;methanesulfonic acid is sourced from PubChem (CID 172835335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).