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

C11H17NO5S2 — CID 118522901

IUPAC3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C11H17NO5S2/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9/h7-9H,2-6H2,1H3,(H,13,14,15)
InChIKeyCNYUROREEZOHJD-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.10
Rot. Bonds6

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

3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid (PubChem CID 118522901) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid
PubChem CID118522901
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C11H17NO5S2/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9/h7-9H,2-6H2,1H3,(H,13,14,15)
InChIKeyCNYUROREEZOHJD-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.10
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-ylmethyl(methyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid (CID 118522901) is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)CC1COc2cscc2O1.
What is the InChIKey of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid?
The InChIKey is CNYUROREEZOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9/h7-9H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid?
3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid has a molecular weight of 307.39 g/mol, XLogP of 1.10, 6 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-ylmethyl(methyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 118522901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).