1-oxo-1,2-benzothiazol-3-one

C7H5NO2S — CID 5497096

IUPAC1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2ccccc21
InChIInChI=1S/C7H5NO2S/c9-7-5-3-1-2-4-6(5)11(10)8-7/h1-4H,(H,8,9)
InChIKeyMWXVFRCOTFIJSP-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.45
Rot. Bonds

About 1-oxo-1,2-benzothiazol-3-one

1-oxo-1,2-benzothiazol-3-one (PubChem CID 5497096) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-oxo-1,2-benzothiazol-3-one
PubChem CID5497096
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2ccccc21
InChIInChI=1S/C7H5NO2S/c9-7-5-3-1-2-4-6(5)11(10)8-7/h1-4H,(H,8,9)
InChIKeyMWXVFRCOTFIJSP-UHFFFAOYSA-N
XLogP0.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-benzisothiazolin-3-one
CID 351236
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
7-Methylsaccharin
CID 19011298
Sodium saccharin dihydrate
CID 517320
6-Fluoro-1,2-benzothiazol-3(2H)-one
CID 480272
4-(Aminosulfonyl)benzamide
CID 80563
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate
CID 443755
CID 66584623
CID 66584623

Frequently Asked Questions

What is the IUPAC name of 1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 1-oxo-1,2-benzothiazol-3-one (CID 5497096) is 1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 1-oxo-1,2-benzothiazol-3-one is O=C1NS(=O)c2ccccc21.
What is the InChIKey of 1-oxo-1,2-benzothiazol-3-one?
The InChIKey is MWXVFRCOTFIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-7-5-3-1-2-4-6(5)11(10)8-7/h1-4H,(H,8,9).
What are the key properties of 1-oxo-1,2-benzothiazol-3-one?
1-oxo-1,2-benzothiazol-3-one has a molecular weight of 167.19 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5497096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).