4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol

C13H17NO5S — CID 63095858

IUPAC4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol
SMILESCNC1COc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C13H17NO5S/c1-14-10-5-18-12-4-8(2-3-9(10)12)19-13-7-20(16,17)6-11(13)15/h2-4,10-11,13-15H,5-7H2,1H3
InChIKeySOFYBNJDRXENDL-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.12
Rot. Bonds3

About 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol

4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol (PubChem CID 63095858) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol
PubChem CID63095858
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol
SMILESCNC1COc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C13H17NO5S/c1-14-10-5-18-12-4-8(2-3-9(10)12)19-13-7-20(16,17)6-11(13)15/h2-4,10-11,13-15H,5-7H2,1H3
InChIKeySOFYBNJDRXENDL-UHFFFAOYSA-N
XLogP-0.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one
CID 55182420
N-methyl-6-propan-2-yloxy-2,3-dihydro-1-benzofuran-3-amine
CID 63096218
N-methyl-6-propoxy-2,3-dihydro-1-benzofuran-3-amine
CID 63095165
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]butan-1-ol
CID 63096736
ethyl 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]acetate
CID 63094984
2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile
CID 63097438
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]butan-2-ol
CID 113398857
N-methyl-6-(2-methylidenebutoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 66044717
6-[3-(dimethylamino)propoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 114524835
6-(3,3-dimethylbutoxy)-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63094976
N-cyclopentyl-2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]acetamide
CID 63096038
2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-N-pentan-3-ylacetamide
CID 63095853

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol (CID 63095858) is 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol is CNC1COc2cc(OC3CS(=O)(=O)CC3O)ccc21.
What is the InChIKey of 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol?
The InChIKey is SOFYBNJDRXENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-14-10-5-18-12-4-8(2-3-9(10)12)19-13-7-20(16,17)6-11(13)15/h2-4,10-11,13-15H,5-7H2,1H3.
What are the key properties of 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol?
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol has a molecular weight of 299.35 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63095858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).