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

C10H18N2O5S2 — CID 118523059

IUPACazanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C10H15NO5S2.H3N/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);1H3
InChIKeyITIJKVGNCDBTKK-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.74
Rot. Bonds5

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

azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate (PubChem CID 118523059) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Nameazanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
PubChem CID118523059
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Nameazanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C10H15NO5S2.H3N/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);1H3
InChIKeyITIJKVGNCDBTKK-UHFFFAOYSA-N
XLogP0.74
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.74
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 azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The IUPAC name of azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate (CID 118523059) is azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The canonical SMILES for azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate is CN(CCS(=O)(=O)[O-])CC1COc2cscc2O1.[NH4+].
What is the InChIKey of azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
The InChIKey is ITIJKVGNCDBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2.H3N/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);1H3.
What are the key properties of azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate?
azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate has a molecular weight of 310.40 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 118523059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).