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

C10H15NO5S2 — CID 118522852

IUPAC2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/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)
InChIKeyYSBMJTRFMAPQMD-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.71
Rot. Bonds5

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

2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid (PubChem CID 118522852) has the molecular formula C10H15NO5S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid
PubChem CID118522852
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/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)
InChIKeyYSBMJTRFMAPQMD-UHFFFAOYSA-N
XLogP0.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid (CID 118522852) is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid is CN(CCS(=O)(=O)O)CC1COc2cscc2O1.
What is the InChIKey of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid?
The InChIKey is YSBMJTRFMAPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2/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).
What are the key properties of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid?
2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid has a molecular weight of 293.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 118522852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).