3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid

C9H15NO3S — CID 19808205

IUPAC3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCC1=CC=CCN1CCCS(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5H,4,6-8H2,1H3,(H,11,12,13)
InChIKeyKKCUAFJGSSRHJW-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.04
Rot. Bonds4

About 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid

3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 19808205) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID19808205
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCC1=CC=CCN1CCCS(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5H,4,6-8H2,1H3,(H,11,12,13)
InChIKeyKKCUAFJGSSRHJW-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid (CID 19808205) is 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid is CC1=CC=CCN1CCCS(=O)(=O)O.
What is the InChIKey of 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is KKCUAFJGSSRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5H,4,6-8H2,1H3,(H,11,12,13).
What are the key properties of 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 217.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 19808205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).