6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H11NO4S — CID 137413322

IUPAC6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)C(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C11H11NO4S/c1-6(2)10(13)7-3-4-8-9(5-7)17(15,16)12-11(8)14/h3-6H,1-2H3,(H,12,14)
InChIKeyYWHWEMNRSLAXLI-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.96
Rot. Bonds2

About 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 137413322) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID137413322
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)C(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C11H11NO4S/c1-6(2)10(13)7-3-4-8-9(5-7)17(15,16)12-11(8)14/h3-6H,1-2H3,(H,12,14)
InChIKeyYWHWEMNRSLAXLI-UHFFFAOYSA-N
XLogP0.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Saccharin
CID 5143
Sodium saccharin
CID 656582
7-Methylsaccharin
CID 19011298
Sodium saccharin dihydrate
CID 517320
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate
CID 443755
CID 66584623
CID 66584623
N-[(2,3-Dihydro-1,1-dioxido-3-oxo-1,2-benzisothiazol-6-yl)methyl]methanesulfonamide
CID 91928409
6-Sulfamoylsaccharin
CID 57407714
Saccharin Potassium
CID 12193862
1,2-Benzothiazolin-3-one, 6-methyl-
CID 96023
Saccharin copper deriv.
CID 22111443
N-Chlorosaccharin
CID 4586058

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 137413322) is 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)C(=O)c1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YWHWEMNRSLAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6(2)10(13)7-3-4-8-9(5-7)17(15,16)12-11(8)14/h3-6H,1-2H3,(H,12,14).
What are the key properties of 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 253.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 137413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).