4,1,2-benzoxathiazin-3-one

C7H5NO2S — CID 154701919

IUPAC4,1,2-benzoxathiazin-3-one
SMILESO=C1NSc2ccccc2O1
InChIInChI=1S/C7H5NO2S/c9-7-8-11-6-4-2-1-3-5(6)10-7/h1-4H,(H,8,9)
InChIKeyXUCOKNMADYWZOG-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.80
Rot. Bonds

About 4,1,2-benzoxathiazin-3-one

4,1,2-benzoxathiazin-3-one (PubChem CID 154701919) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 4,1,2-benzoxathiazin-3-one.

Molecular Properties

Compound Name4,1,2-benzoxathiazin-3-one
PubChem CID154701919
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name4,1,2-benzoxathiazin-3-one
SMILESO=C1NSc2ccccc2O1
InChIInChI=1S/C7H5NO2S/c9-7-8-11-6-4-2-1-3-5(6)10-7/h1-4H,(H,8,9)
InChIKeyXUCOKNMADYWZOG-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-benzoxathiin-2-one
CID 11744995
(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid
CID 84817980
2,3-dimethyl-1,4-benzoxathiine
CID 166787932
1-deuteriophenoxathiine
CID 171478310
4-phenyl-4H-1,2-benzothiazin-3-one
CID 154507952
2H-phenoxathiin-3-one
CID 166082899
2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one
CID 123989227
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 71374989
2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole
CID 16693641
4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine
CID 118170358
8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
CID 134890987

Frequently Asked Questions

What is the IUPAC name of 4,1,2-benzoxathiazin-3-one?
The IUPAC name of 4,1,2-benzoxathiazin-3-one (CID 154701919) is 4,1,2-benzoxathiazin-3-one.
What is the SMILES notation for 4,1,2-benzoxathiazin-3-one?
The canonical SMILES for 4,1,2-benzoxathiazin-3-one is O=C1NSc2ccccc2O1.
What is the InChIKey of 4,1,2-benzoxathiazin-3-one?
The InChIKey is XUCOKNMADYWZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-7-8-11-6-4-2-1-3-5(6)10-7/h1-4H,(H,8,9).
What are the key properties of 4,1,2-benzoxathiazin-3-one?
4,1,2-benzoxathiazin-3-one has a molecular weight of 167.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,1,2-benzoxathiazin-3-one is sourced from PubChem (CID 154701919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).