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

C9H13NO5S2 — CID 118522888

IUPAC2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2/c1-10(2-3-17(11,12)13)9-4-14-7-5-16-6-8(7)15-9/h5-6,9H,2-4H2,1H3,(H,11,12,13)
InChIKeyJUEXDGUEDKJONQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.67
Rot. Bonds4

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

2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid (PubChem CID 118522888) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid
PubChem CID118522888
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2/c1-10(2-3-17(11,12)13)9-4-14-7-5-16-6-8(7)15-9/h5-6,9H,2-4H2,1H3,(H,11,12,13)
InChIKeyJUEXDGUEDKJONQ-UHFFFAOYSA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.67
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-yl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid (CID 118522888) is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C1COc2cscc2O1.
What is the InChIKey of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid?
The InChIKey is JUEXDGUEDKJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-10(2-3-17(11,12)13)9-4-14-7-5-16-6-8(7)15-9/h5-6,9H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid?
2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid has a molecular weight of 279.34 g/mol, XLogP of 0.67, 4 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-yl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 118522888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).