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

C10H15NO5S2 — CID 118522903

IUPAC3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,2-5H2,1H3,(H,12,13,14)
InChIKeyZOBBTJCHTZLOJH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.06
Rot. Bonds5

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

3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid (PubChem CID 118522903) has the molecular formula C10H15NO5S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid
PubChem CID118522903
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,2-5H2,1H3,(H,12,13,14)
InChIKeyZOBBTJCHTZLOJH-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid (CID 118522903) is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)C1COc2cscc2O1.
What is the InChIKey of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid?
The InChIKey is ZOBBTJCHTZLOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid?
3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid has a molecular weight of 293.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 118522903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).