3-methoxy-1,2-benzothiazole 1,1-dioxide

C8H7NO3S — CID 568666

IUPAC3-methoxy-1,2-benzothiazole 1,1-dioxide
SMILESCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S/c1-12-8-6-4-2-3-5-7(6)13(10,11)9-8/h2-5H,1H3
InChIKeyLGFRHWQFYVQIFJ-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.78
Rot. Bonds

About 3-methoxy-1,2-benzothiazole 1,1-dioxide

3-methoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 568666) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-methoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-methoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID568666
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name3-methoxy-1,2-benzothiazole 1,1-dioxide
SMILESCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S/c1-12-8-6-4-2-3-5-7(6)13(10,11)9-8/h2-5H,1H3
InChIKeyLGFRHWQFYVQIFJ-UHFFFAOYSA-N
XLogP0.78
TPSA55.73 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 ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Probenazole
CID 91587
Saccharinate
CID 3665684
Calcium saccharin
CID 62610
1,1-Dioxo-1,2-benzothiazol-3-olate;hydron
CID 173000350
Saccharin sodium salt hydrate
CID 23696271
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ammonium salt
CID 11593632
3-Ethoxy-1H-1lambda~6~,2-benzothiazole-1,1-dione
CID 804844
Saccharin acid (sodium hydrate)
CID 23675258
Saccharin sodium dihydrate
CID 23691045
isobutyl N-(phenylsulfonyl)benzenecarboximidoate
CID 5563063
2-(Methoxymethyl)benzene-1-sulfonamide
CID 54498390
2-methylpropyl N-(benzenesulfonyl)benzenecarboximidate
CID 1678245

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-methoxy-1,2-benzothiazole 1,1-dioxide (CID 568666) is 3-methoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-methoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-methoxy-1,2-benzothiazole 1,1-dioxide is COC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-methoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is LGFRHWQFYVQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-12-8-6-4-2-3-5-7(6)13(10,11)9-8/h2-5H,1H3.
What are the key properties of 3-methoxy-1,2-benzothiazole 1,1-dioxide?
3-methoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 197.22 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 568666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).