potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate

C10H14KNO5S2 — CID 118523071

IUPACpotassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+]
InChIInChI=1S/C10H15NO5S2.K/c1-11(2-3-18(12,13)14)4-8-5-15-9-6-17-7-10(9)16-8;/h6-8H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyFNWWJINWGOBSKY-UHFFFAOYSA-M
MW331.46 g/mol
LogP-2.63
Rot. Bonds5

About potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate

potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate (PubChem CID 118523071) has the molecular formula C10H14KNO5S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
PubChem CID118523071
Molecular FormulaC10H14KNO5S2
Molecular Weight331.46 g/mol
Exact Mass331.00
IUPAC Namepotassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+]
InChIInChI=1S/C10H15NO5S2.K/c1-11(2-3-18(12,13)14)4-8-5-15-9-6-17-7-10(9)16-8;/h6-8H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyFNWWJINWGOBSKY-UHFFFAOYSA-M
XLogP-2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate 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 potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The IUPAC name of potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate (CID 118523071) is potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The canonical SMILES for potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate is CN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+].
What is the InChIKey of potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The InChIKey is FNWWJINWGOBSKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO5S2.K/c1-11(2-3-18(12,13)14)4-8-5-15-9-6-17-7-10(9)16-8;/h6-8H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate has a molecular weight of 331.46 g/mol, XLogP of -2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 118523071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).