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

C13H17NO6S — CID 118010595

IUPAC2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCC(=O)OC1COc2cscc2O1)CC(=O)[O-]
InChIInChI=1S/C13H17NO6S/c1-14(2,5-11(15)16)4-3-12(17)20-13-6-18-9-7-21-8-10(9)19-13/h7-8,13H,3-6H2,1-2H3
InChIKeySQCKWYFFHHUAGG-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.40
Rot. Bonds6

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

2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate (PubChem CID 118010595) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate
PubChem CID118010595
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCC(=O)OC1COc2cscc2O1)CC(=O)[O-]
InChIInChI=1S/C13H17NO6S/c1-14(2,5-11(15)16)4-3-12(17)20-13-6-18-9-7-21-8-10(9)19-13/h7-8,13H,3-6H2,1-2H3
InChIKeySQCKWYFFHHUAGG-UHFFFAOYSA-N
XLogP-0.40
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-3-oxopropyl]-dimethylazaniumyl]acetate?
The IUPAC name of 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate (CID 118010595) is 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate is C[N+](C)(CCC(=O)OC1COc2cscc2O1)CC(=O)[O-].
What is the InChIKey of 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate?
The InChIKey is SQCKWYFFHHUAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-14(2,5-11(15)16)4-3-12(17)20-13-6-18-9-7-21-8-10(9)19-13/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate?
2-[[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)-3-oxopropyl]-dimethylazaniumyl]acetate has a molecular weight of 315.35 g/mol, XLogP of -0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)-3-oxopropyl]-dimethylazaniumyl]acetate is sourced from PubChem (CID 118010595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).