Back to Search
2H-1,4-Benzothiazin-3(4H)-One
CAS: 5325-20-2 | C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5325-20-2
Molecular Formula:
C8H7NOS
Molecular Mass:
165.22 g/mol
Names and Synonyms:
2H-1,4-Benzothiazin-3(4H)-One
2H-1,4-Benzothiazin-3(4H)-one
3,4-Dihydro-3-oxo-2H-1,4-benzothiazine
1,4-Benzothiazin-3-one
2,3-Dihydro-3-oxo-4H-1,4-benzothiazine
4H-Benzo[1,4]thiazin-3-one
NSC 130
4H-Benzothiazin-3-one
3-Oxo-3,4-dihydro-2H-1,4-benzothiazine
2H-Benzo[b][1,4]thiazin-3(4H)-one
3-Oxo-1,4-benzothiazine
3,4-Dihydro-2H-1,4-benzothiazin-3-one
Identifiers:
SMILES:
OC1=Nc2ccccc2SC1
InChI:
InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
Key Properties
Melting Point
179 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999996 g/mol | RDKit | |
| 165.024834844 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2SC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GTFMIJNXNMDHAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 2H-1,4-Benzothiazin-3(4H)-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.380300000000001 | RDKit |
| Molar Refractivity | 46.889800000000015 | RDKit |
