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

C9H15NO3S — CID 161009764

IUPAC3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCC1=CC=CN(CCCS(=O)(=O)O)C1
InChIInChI=1S/C9H15NO3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13/h2,4-5H,3,6-8H2,1H3,(H,11,12,13)
InChIKeyTWZCGLUWTCYGSR-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.04
Rot. Bonds4

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

3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 161009764) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID161009764
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCC1=CC=CN(CCCS(=O)(=O)O)C1
InChIInChI=1S/C9H15NO3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13/h2,4-5H,3,6-8H2,1H3,(H,11,12,13)
InChIKeyTWZCGLUWTCYGSR-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-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid (CID 161009764) is 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid is CC1=CC=CN(CCCS(=O)(=O)O)C1.
What is the InChIKey of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is TWZCGLUWTCYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13/h2,4-5H,3,6-8H2,1H3,(H,11,12,13).
What are the key properties of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
3-(3-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-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 161009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).