3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

C14H15NO3S — CID 501195

IUPAC3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCc1ccccc1CS(=O)(=O)c1c(C)ccc[n+]1[O-]
InChIInChI=1S/C14H15NO3S/c1-11-6-3-4-8-13(11)10-19(17,18)14-12(2)7-5-9-15(14)16/h3-9H,10H2,1-2H3
InChIKeyTZFRXDXILDLCNQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.91
Rot. Bonds3

About 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 501195) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID501195
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCc1ccccc1CS(=O)(=O)c1c(C)ccc[n+]1[O-]
InChIInChI=1S/C14H15NO3S/c1-11-6-3-4-8-13(11)10-19(17,18)14-12(2)7-5-9-15(14)16/h3-9H,10H2,1-2H3
InChIKeyTZFRXDXILDLCNQ-UHFFFAOYSA-N
XLogP1.91
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium 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 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (CID 501195) is 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is Cc1ccccc1CS(=O)(=O)c1c(C)ccc[n+]1[O-].
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is TZFRXDXILDLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-11-6-3-4-8-13(11)10-19(17,18)14-12(2)7-5-9-15(14)16/h3-9H,10H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 277.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).