2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine

C8H9NO4S — CID 10420824

IUPAC2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine
SMILESNCCc1ccc2c(c1)OS(=O)(=O)O2
InChIInChI=1S/C8H9NO4S/c9-4-3-6-1-2-7-8(5-6)13-14(10,11)12-7/h1-2,5H,3-4,9H2
InChIKeyOEKFOZAUEVTOAW-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.20
Rot. Bonds2

About 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine

2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine (PubChem CID 10420824) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine
PubChem CID10420824
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine
SMILESNCCc1ccc2c(c1)OS(=O)(=O)O2
InChIInChI=1S/C8H9NO4S/c9-4-3-6-1-2-7-8(5-6)13-14(10,11)12-7/h1-2,5H,3-4,9H2
InChIKeyOEKFOZAUEVTOAW-UHFFFAOYSA-N
XLogP0.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963
2-[6-(2-aminoethyl)naphthalen-2-yl]ethanamine
CID 20633654
2-(2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 82415104
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
5-(2-aminoethyl)-1,3-benzodioxol-2-one
CID 84656757
2-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethanamine
CID 20669274
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
4-(2-aminoethyl)-2-(aminomethyl)phenol
CID 105433039
2-[4-(2-aminoethyl)-3-ethylphenyl]ethanamine
CID 55266705
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine?
The IUPAC name of 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine (CID 10420824) is 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine.
What is the SMILES notation for 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine?
The canonical SMILES for 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine is NCCc1ccc2c(c1)OS(=O)(=O)O2.
What is the InChIKey of 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine?
The InChIKey is OEKFOZAUEVTOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c9-4-3-6-1-2-7-8(5-6)13-14(10,11)12-7/h1-2,5H,3-4,9H2.
What are the key properties of 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine?
2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine has a molecular weight of 215.23 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl)ethanamine is sourced from PubChem (CID 10420824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).