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

C10H15NO5S2 — CID 118522873

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8/h6-8,11H,1-5H2,(H,12,13,14)
InChIKeyDIJCYDKZDFUDSH-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.76
Rot. Bonds6

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

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid (PubChem CID 118522873) 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-ylmethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid
PubChem CID118522873
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC1COc2cscc2O1
InChIInChI=1S/C10H15NO5S2/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8/h6-8,11H,1-5H2,(H,12,13,14)
InChIKeyDIJCYDKZDFUDSH-UHFFFAOYSA-N
XLogP0.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ylmethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid (CID 118522873) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCC1COc2cscc2O1.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid?
The InChIKey is DIJCYDKZDFUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8/h6-8,11H,1-5H2,(H,12,13,14).
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid has a molecular weight of 293.37 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 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-ylmethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 118522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).