5-methyl-1,2-dihydropyridine-2-sulfonic acid

C6H9NO3S — CID 5246588

IUPAC5-methyl-1,2-dihydropyridine-2-sulfonic acid
SMILESCC1=CNC(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H9NO3S/c1-5-2-3-6(7-4-5)11(8,9)10/h2-4,6-7H,1H3,(H,8,9,10)
InChIKeyZNWWBBZECNFGAT-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.26
Rot. Bonds1

About 5-methyl-1,2-dihydropyridine-2-sulfonic acid

5-methyl-1,2-dihydropyridine-2-sulfonic acid (PubChem CID 5246588) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 5-methyl-1,2-dihydropyridine-2-sulfonic acid.

Molecular Properties

Compound Name5-methyl-1,2-dihydropyridine-2-sulfonic acid
PubChem CID5246588
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name5-methyl-1,2-dihydropyridine-2-sulfonic acid
SMILESCC1=CNC(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H9NO3S/c1-5-2-3-6(7-4-5)11(8,9)10/h2-4,6-7H,1H3,(H,8,9,10)
InChIKeyZNWWBBZECNFGAT-UHFFFAOYSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22663555
2-methyl-1H-pyridine-2-sulfonic acid
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2-ethenyl-1H-pyridine-2-sulfonic acid
CID 87865868
3-methyl-1H-azepine-2-sulfonic acid
CID 141112795
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027
1H-azepin-3-ylmethanesulfonic acid
CID 152403971
4-[1-(Methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
CID 163568709
(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
CID 167016656
5-(Methylamino)pent-3-ene-1-sulfonic acid
CID 173064275
4-Methyl-2-methylsulfonyl-1,2-dihydropyridine
CID 173639751
(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid
CID 175293003
3-Methyl-1,2-dihydropyridine-2-sulfonic acid
CID 5246583

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-dihydropyridine-2-sulfonic acid?
The IUPAC name of 5-methyl-1,2-dihydropyridine-2-sulfonic acid (CID 5246588) is 5-methyl-1,2-dihydropyridine-2-sulfonic acid.
What is the SMILES notation for 5-methyl-1,2-dihydropyridine-2-sulfonic acid?
The canonical SMILES for 5-methyl-1,2-dihydropyridine-2-sulfonic acid is CC1=CNC(S(=O)(=O)O)C=C1.
What is the InChIKey of 5-methyl-1,2-dihydropyridine-2-sulfonic acid?
The InChIKey is ZNWWBBZECNFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-5-2-3-6(7-4-5)11(8,9)10/h2-4,6-7H,1H3,(H,8,9,10).
What are the key properties of 5-methyl-1,2-dihydropyridine-2-sulfonic acid?
5-methyl-1,2-dihydropyridine-2-sulfonic acid has a molecular weight of 175.21 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-dihydropyridine-2-sulfonic acid is sourced from PubChem (CID 5246588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).