1,2,3-benzoxathiazine

C7H5NOS — CID 22055088

IUPAC1,2,3-benzoxathiazine
SMILESC1=NSOc2ccccc21
InChIInChI=1S/C7H5NOS/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
InChIKeyIUNUDTQWFOQODF-UHFFFAOYSA-N
MW151.19 g/mol
LogP2.06
Rot. Bonds

About 1,2,3-benzoxathiazine

1,2,3-benzoxathiazine (PubChem CID 22055088) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 1,2,3-benzoxathiazine.

Molecular Properties

Compound Name1,2,3-benzoxathiazine
PubChem CID22055088
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name1,2,3-benzoxathiazine
SMILESC1=NSOc2ccccc21
InChIInChI=1S/C7H5NOS/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
InChIKeyIUNUDTQWFOQODF-UHFFFAOYSA-N
XLogP2.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2H-1,3-benzoxazine
CID 141035286
CID 162382667
CID 162382667
2H-1,3-benzoxazine-2-carbonitrile
CID 141167030
(5Z)-3,4-dihydro-2H-1,3,5-benzoxadiazocine
CID 164576108
3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride
CID 175678930
1,2,3-benzoxathiazin-4-amine
CID 67159512
3-nitro-1,2-benzoxathiine
CID 70395522
benzo[c][1,6]benzodiazocine
CID 609910
bis(1,4-benzoxazepin-2-yl)methanone
CID 174424374
CID 132539732
CID 132539732
2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene
CID 12055267
2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene
CID 100936483

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzoxathiazine?
The IUPAC name of 1,2,3-benzoxathiazine (CID 22055088) is 1,2,3-benzoxathiazine.
What is the SMILES notation for 1,2,3-benzoxathiazine?
The canonical SMILES for 1,2,3-benzoxathiazine is C1=NSOc2ccccc21.
What is the InChIKey of 1,2,3-benzoxathiazine?
The InChIKey is IUNUDTQWFOQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H.
What are the key properties of 1,2,3-benzoxathiazine?
1,2,3-benzoxathiazine has a molecular weight of 151.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzoxathiazine is sourced from PubChem (CID 22055088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).