(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite

C8H12NO5S- — CID 174326101

IUPAC(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite
SMILESCOC1(OC)C=CC=C(OS(=O)[O-])N1C
InChIInChI=1S/C8H13NO5S/c1-9-7(14-15(10)11)5-4-6-8(9,12-2)13-3/h4-6H,1-3H3,(H,10,11)/p-1
InChIKeyQLVMHSOHHQXGCZ-UHFFFAOYSA-M
MW234.25 g/mol
LogP0.09
Rot. Bonds4

About (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite

(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite (PubChem CID 174326101) has the molecular formula C8H12NO5S- and a molecular weight of 234.25 g/mol. Its IUPAC name is (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite.

Molecular Properties

Compound Name(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite
PubChem CID174326101
Molecular FormulaC8H12NO5S-
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite
SMILESCOC1(OC)C=CC=C(OS(=O)[O-])N1C
InChIInChI=1S/C8H13NO5S/c1-9-7(14-15(10)11)5-4-6-8(9,12-2)13-3/h4-6H,1-3H3,(H,10,11)/p-1
InChIKeyQLVMHSOHHQXGCZ-UHFFFAOYSA-M
XLogP0.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite 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 (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite?
The IUPAC name of (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite (CID 174326101) is (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite.
What is the SMILES notation for (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite?
The canonical SMILES for (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite is COC1(OC)C=CC=C(OS(=O)[O-])N1C.
What is the InChIKey of (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite?
The InChIKey is QLVMHSOHHQXGCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO5S/c1-9-7(14-15(10)11)5-4-6-8(9,12-2)13-3/h4-6H,1-3H3,(H,10,11)/p-1.
What are the key properties of (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite?
(6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite has a molecular weight of 234.25 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethoxy-1-methyl-2-pyridinyl) sulfite is sourced from PubChem (CID 174326101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).