7-methyl-1,1-dioxo-1,2-benzothiazol-3-one

C8H7NO3S — CID 19011298

IUPAC7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)NC2=O
InChIInChI=1S/C8H7NO3S/c1-5-3-2-4-6-7(5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKeyXCKNHXNNXXBHNF-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.43
Rot. Bonds

About 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one

7-methyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 19011298) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID19011298
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)NC2=O
InChIInChI=1S/C8H7NO3S/c1-5-3-2-4-6-7(5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKeyXCKNHXNNXXBHNF-UHFFFAOYSA-N
XLogP0.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Saccharin
CID 5143
1,2-Benzisothiazol-3(2H)-one
CID 17520
Sodium saccharin
CID 656582
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
Sodium saccharin dihydrate
CID 517320
6-Fluoro-1,2-benzothiazol-3(2H)-one
CID 480272
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
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
3-methyl-N-tosylbenzamide
CID 973097

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 19011298) is 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cccc2c1S(=O)(=O)NC2=O.
What is the InChIKey of 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XCKNHXNNXXBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-5-3-2-4-6-7(5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10).
What are the key properties of 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
7-methyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 197.22 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 19011298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).