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

C9H16N2O5S2 — CID 118523049

IUPACazanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C9H13NO5S2.H3N/c11-17(12,13)3-1-2-10-9-4-14-7-5-16-6-8(7)15-9;/h5-6,9-10H,1-4H2,(H,11,12,13);1H3
InChIKeyYDPORTHLKNNHSG-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.75
Rot. Bonds5

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

azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate (PubChem CID 118523049) has the molecular formula C9H16N2O5S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
PubChem CID118523049
Molecular FormulaC9H16N2O5S2
Molecular Weight296.37 g/mol
Exact Mass296.05
IUPAC Nameazanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C9H13NO5S2.H3N/c11-17(12,13)3-1-2-10-9-4-14-7-5-16-6-8(7)15-9;/h5-6,9-10H,1-4H2,(H,11,12,13);1H3
InChIKeyYDPORTHLKNNHSG-UHFFFAOYSA-N
XLogP0.75
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.75
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'}

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Related Compounds

sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
CID 118523163
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
CID 172746801
CID 172746801
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
CID 145062010
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
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
potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate
CID 118523324

Frequently Asked Questions

What is the IUPAC name of azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate?
The IUPAC name of azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate (CID 118523049) is azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate.
What is the SMILES notation for azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate?
The canonical SMILES for azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNC1COc2cscc2O1.[NH4+].
What is the InChIKey of azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate?
The InChIKey is YDPORTHLKNNHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2.H3N/c11-17(12,13)3-1-2-10-9-4-14-7-5-16-6-8(7)15-9;/h5-6,9-10H,1-4H2,(H,11,12,13);1H3.
What are the key properties of azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate?
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate has a molecular weight of 296.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 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-ylamino)propane-1-sulfonate is sourced from PubChem (CID 118523049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).