2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate

C13H19NO5S — CID 118010581

IUPAC2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCOC1COc2cscc2O1)CC(=O)[O-]
InChIInChI=1S/C13H19NO5S/c1-14(2,6-12(15)16)4-3-5-17-13-7-18-10-8-20-9-11(10)19-13/h8-9,13H,3-7H2,1-2H3
InChIKeyHOOMDLWPBIJMOB-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.08
Rot. Bonds7

About 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate

2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate (PubChem CID 118010581) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate
PubChem CID118010581
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCOC1COc2cscc2O1)CC(=O)[O-]
InChIInChI=1S/C13H19NO5S/c1-14(2,6-12(15)16)4-3-5-17-13-7-18-10-8-20-9-11(10)19-13/h8-9,13H,3-7H2,1-2H3
InChIKeyHOOMDLWPBIJMOB-UHFFFAOYSA-N
XLogP0.08
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate (CID 118010581) is 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCOC1COc2cscc2O1)CC(=O)[O-].
What is the InChIKey of 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate?
The InChIKey is HOOMDLWPBIJMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(2,6-12(15)16)4-3-5-17-13-7-18-10-8-20-9-11(10)19-13/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate?
2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate has a molecular weight of 301.36 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 118010581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).