4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid

C6H11NO3S — CID 20562268

IUPAC4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid
SMILESCC1=CCNCC1S(=O)(=O)O
InChIInChI=1S/C6H11NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2,6-7H,3-4H2,1H3,(H,8,9,10)
InChIKeyHGMJBOBSJIUOOW-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.21
Rot. Bonds1

About 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid

4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid (PubChem CID 20562268) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid
PubChem CID20562268
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid
SMILESCC1=CCNCC1S(=O)(=O)O
InChIInChI=1S/C6H11NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2,6-7H,3-4H2,1H3,(H,8,9,10)
InChIKeyHGMJBOBSJIUOOW-UHFFFAOYSA-N
XLogP-0.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.21
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 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid?
The IUPAC name of 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid (CID 20562268) is 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid.
What is the SMILES notation for 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid?
The canonical SMILES for 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid is CC1=CCNCC1S(=O)(=O)O.
What is the InChIKey of 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid?
The InChIKey is HGMJBOBSJIUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2,6-7H,3-4H2,1H3,(H,8,9,10).
What are the key properties of 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid?
4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid has a molecular weight of 177.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid is sourced from PubChem (CID 20562268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).