azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate

C11H20N2O5S2 — CID 118523312

IUPACazanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C11H17NO5S2.H3N/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);1H3
InChIKeyFCOCMDWTBNFJKW-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.13
Rot. Bonds6

About azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate

azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate (PubChem CID 118523312) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
PubChem CID118523312
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Nameazanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C11H17NO5S2.H3N/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);1H3
InChIKeyFCOCMDWTBNFJKW-UHFFFAOYSA-N
XLogP1.13
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate with MolForge

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Related Compounds

2-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate
CID 118010498
2-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid
CID 118522852
Lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate
CID 118522860
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid
CID 118522861
Sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118522864
4-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid
CID 118522865
3-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid
CID 118522873
2-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid
CID 118522888
Lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118522900
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid
CID 118522901
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium
CID 118522902
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid
CID 118522903

Frequently Asked Questions

What is the IUPAC name of azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The IUPAC name of azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate (CID 118523312) is azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate.
What is the SMILES notation for azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The canonical SMILES for azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate is CN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+].
What is the InChIKey of azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The InChIKey is FCOCMDWTBNFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2.H3N/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);1H3.
What are the key properties of azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate has a molecular weight of 324.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate is sourced from PubChem (CID 118523312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).