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

C8H14N2O3S — CID 19808200

IUPAC3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESNC1=CC=CCN1CCCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c9-8-4-1-2-5-10(8)6-3-7-14(11,12)13/h1-2,4H,3,5-7,9H2,(H,11,12,13)
InChIKeyYUOBWRFUFFBNTL-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.06
Rot. Bonds4

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

3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 19808200) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID19808200
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESNC1=CC=CCN1CCCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c9-8-4-1-2-5-10(8)6-3-7-14(11,12)13/h1-2,4H,3,5-7,9H2,(H,11,12,13)
InChIKeyYUOBWRFUFFBNTL-UHFFFAOYSA-N
XLogP-0.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid (CID 19808200) is 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid is NC1=CC=CCN1CCCS(=O)(=O)O.
What is the InChIKey of 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is YUOBWRFUFFBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c9-8-4-1-2-5-10(8)6-3-7-14(11,12)13/h1-2,4H,3,5-7,9H2,(H,11,12,13).
What are the key properties of 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid?
3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 19808200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).