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

C7H5NO3S — CID 5143

IUPAC1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
MW183.19 g/mol
LogP0.12
Rot. Bonds

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

1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 5143) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID5143
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
XLogP0.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-Methyl-1,2-benzisothiazolin-3-one
CID 351236
Saccharin, sodium salt
CID 21583979
7-Methylsaccharin
CID 19011298
Sodium saccharin dihydrate
CID 517320
6-Fluoro-1,2-benzothiazol-3(2H)-one
CID 480272
N-Benzylsaccharin
CID 95841
4-(Aminosulfonyl)benzamide
CID 80563
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one (CID 5143) is 1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is CVHZOJJKTDOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9).
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one?
1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 183.19 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).