3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium

C16H30N2O5S2 — CID 118522902

IUPAC3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.CN(CCCS(=O)(=O)[O-])C1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2.C6H15N/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;1-4-7(5-2)6-3/h6-7,10H,2-5H2,1H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyUWVJHIDVOMAZAJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP0.64
Rot. Bonds8

About 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium

3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium (PubChem CID 118522902) has the molecular formula C16H30N2O5S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium
PubChem CID118522902
Molecular FormulaC16H30N2O5S2
Molecular Weight394.56 g/mol
Exact Mass394.16
IUPAC Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.CN(CCCS(=O)(=O)[O-])C1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2.C6H15N/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;1-4-7(5-2)6-3/h6-7,10H,2-5H2,1H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyUWVJHIDVOMAZAJ-UHFFFAOYSA-N
XLogP0.64
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium?
The IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium (CID 118522902) is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium.
What is the SMILES notation for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium?
The canonical SMILES for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium is CC[NH+](CC)CC.CN(CCCS(=O)(=O)[O-])C1COc2cscc2O1.
What is the InChIKey of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium?
The InChIKey is UWVJHIDVOMAZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2.C6H15N/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;1-4-7(5-2)6-3/h6-7,10H,2-5H2,1H3,(H,12,13,14);4-6H2,1-3H3.
What are the key properties of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium?
3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium has a molecular weight of 394.56 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium is sourced from PubChem (CID 118522902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).