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Molecule
2H-1,4-Benzothiazin-3(4H)-One
CAS: 5325-20-2 · C8H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5325-20-2
- Molecular Formula
- C8H7NOS
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
5325-20-2
SMILES
OC1=Nc2ccccc2SC1
InChI Key
GTFMIJNXNMDHAB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
Names and Synonyms
- 2H-1,4-Benzothiazin-3(4H)-One Synonym
- 2H-1,4-Benzothiazin-3(4H)-one Synonym
- 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine Synonym
- 1,4-Benzothiazin-3-one Synonym
- 2,3-Dihydro-3-oxo-4H-1,4-benzothiazine Synonym
- 4H-Benzo[1,4]thiazin-3-one Synonym
- NSC 130 Synonym
- 4H-Benzothiazin-3-one Synonym
- 3-Oxo-3,4-dihydro-2H-1,4-benzothiazine Synonym
- 2H-Benzo[b][1,4]thiazin-3(4H)-one Synonym
- 3-Oxo-1,4-benzothiazine Synonym
- 3,4-Dihydro-2H-1,4-benzothiazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999996 g/mol | RDKit | |
| 165.217 g/mol | RDKit | |
| 165.21 g/mol | chempirical lib | |
| 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 |
| 2.3803 | RDKit | |
| Molar Refractivity | 46.889800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NOS.
