(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate

C7H13NO3S — CID 59231675

IUPAC(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate
SMILESCN1CC=C(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H13NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h3H,4-6H2,1-2H3
InChIKeyUHRVWEXCWLCHOY-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.18
Rot. Bonds2

About (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate

(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate (PubChem CID 59231675) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate
PubChem CID59231675
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate
SMILESCN1CC=C(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H13NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h3H,4-6H2,1-2H3
InChIKeyUHRVWEXCWLCHOY-UHFFFAOYSA-N
XLogP0.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate (CID 59231675) is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate.
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate is CN1CC=C(OS(C)(=O)=O)CC1.
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate?
The InChIKey is UHRVWEXCWLCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h3H,4-6H2,1-2H3.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate?
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate has a molecular weight of 191.25 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate is sourced from PubChem (CID 59231675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).