2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate

C11H15NO4S — CID 118010498

IUPAC2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC1COc2cscc2O1
InChIInChI=1S/C11H15NO4S/c1-12(2,4-11(13)14)3-8-5-15-9-6-17-7-10(9)16-8/h6-8H,3-5H2,1-2H3
InChIKeyIKWAUVITIOTFQB-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.29
Rot. Bonds4

About 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate

2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate (PubChem CID 118010498) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate
PubChem CID118010498
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC1COc2cscc2O1
InChIInChI=1S/C11H15NO4S/c1-12(2,4-11(13)14)3-8-5-15-9-6-17-7-10(9)16-8/h6-8H,3-5H2,1-2H3
InChIKeyIKWAUVITIOTFQB-UHFFFAOYSA-N
XLogP-0.29
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate (CID 118010498) is 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate is C[N+](C)(CC(=O)[O-])CC1COc2cscc2O1.
What is the InChIKey of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate?
The InChIKey is IKWAUVITIOTFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-12(2,4-11(13)14)3-8-5-15-9-6-17-7-10(9)16-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate?
2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate has a molecular weight of 257.31 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 118010498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).