2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium

C15H28N2O5S2 — CID 118523163

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])CCNCC1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2.C6H15N/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;1-4-7(5-2)6-3/h5-7,10H,1-4H2,(H,11,12,13);4-6H2,1-3H3
InChIKeyJBBMFULDZXONNV-UHFFFAOYSA-N
MW380.53 g/mol
LogP-0.05
Rot. Bonds8

About 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium (PubChem CID 118523163) has the molecular formula C15H28N2O5S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
PubChem CID118523163
Molecular FormulaC15H28N2O5S2
Molecular Weight380.53 g/mol
Exact Mass380.14
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])CCNCC1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2.C6H15N/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;1-4-7(5-2)6-3/h5-7,10H,1-4H2,(H,11,12,13);4-6H2,1-3H3
InChIKeyJBBMFULDZXONNV-UHFFFAOYSA-N
XLogP-0.05
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
CID 118523049
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522898
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
CID 170170964
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
CID 118522916
CID 118522916

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium (CID 118523163) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])CCNCC1COc2cscc2O1.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium?
The InChIKey is JBBMFULDZXONNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2.C6H15N/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;1-4-7(5-2)6-3/h5-7,10H,1-4H2,(H,11,12,13);4-6H2,1-3H3.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium has a molecular weight of 380.53 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium is sourced from PubChem (CID 118523163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).