4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine

C10H11N3O6S — CID 141036086

IUPAC4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine
SMILESCC(c1ccc2c(c1)OCO2)N1OS(=O)(=O)ON=C1N
InChIInChI=1S/C10H11N3O6S/c1-6(13-10(11)12-18-20(14,15)19-13)7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5H2,1H3,(H2,11,12)
InChIKeyXAYXNBYZBRKBOG-UHFFFAOYSA-N
MW301.28 g/mol
LogP0.21
Rot. Bonds2

About 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine

4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine (PubChem CID 141036086) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine
PubChem CID141036086
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine
SMILESCC(c1ccc2c(c1)OCO2)N1OS(=O)(=O)ON=C1N
InChIInChI=1S/C10H11N3O6S/c1-6(13-10(11)12-18-20(14,15)19-13)7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5H2,1H3,(H2,11,12)
InChIKeyXAYXNBYZBRKBOG-UHFFFAOYSA-N
XLogP0.21
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine with MolForge

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Related Compounds

6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25148573
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 51984677
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine
CID 82021304

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine (CID 141036086) is 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine is CC(c1ccc2c(c1)OCO2)N1OS(=O)(=O)ON=C1N.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine?
The InChIKey is XAYXNBYZBRKBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6S/c1-6(13-10(11)12-18-20(14,15)19-13)7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5H2,1H3,(H2,11,12).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine?
4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine has a molecular weight of 301.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine is sourced from PubChem (CID 141036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).