3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid

C8H15NO3S — CID 87176084

IUPAC3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CC=CCN1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h1-2,8-9H,3-7H2,(H,10,11,12)
InChIKeyVXUPROBVQFMIGT-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.57
Rot. Bonds4

About 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid

3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid (PubChem CID 87176084) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid
PubChem CID87176084
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CC=CCN1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h1-2,8-9H,3-7H2,(H,10,11,12)
InChIKeyVXUPROBVQFMIGT-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid (CID 87176084) is 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCC1CC=CCN1.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid?
The InChIKey is VXUPROBVQFMIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h1-2,8-9H,3-7H2,(H,10,11,12).
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid?
3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 87176084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).