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

C8H7NO3S — CID 27290

IUPAC2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
InChIKeyDDIIAJRLFATEEE-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.46
Rot. Bonds

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

2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 27290) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID27290
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
InChIKeyDDIIAJRLFATEEE-UHFFFAOYSA-N
XLogP0.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.46
H-Bond Donors ≤ 50
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-benzisothiazolin-3-one
CID 351236
Saccharin, sodium salt
CID 21583979
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
7-Methylsaccharin
CID 19011298
Sodium saccharin dihydrate
CID 517320
N-(Hydroxyethyl)-1,2-benzisothiazolin-3-One
CID 457527
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 27290) is 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DDIIAJRLFATEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3.
What are the key properties of 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-methyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 197.22 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 27290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).