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Molecule
Thionazin
CAS: 297-97-2 · C8H13N2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 297-97-2
- Molecular Formula
- C8H13N2O3PS
- Molecular Mass
- 248.24 g/mol
Identifiers
CAS Registry Number
297-97-2
SMILES
CCOP(=S)(OCC)Oc1cnccn1
InChI Key
IRVDMKJLOCGUBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3
Names and Synonyms
- Thionazin Synonym
- Phosphorothioic acid, O,O-diethyl O-2-pyrazinyl ester Synonym
- Phosphorothioic acid, O,O-diethyl O-pyrazinyl ester Synonym
- Ethyl pyrazinyl phosphorothioate Synonym
- AC 18133 Synonym
- ACC 18133 Synonym
- CL 18133 Synonym
- EN 18133 Synonym
- ENT 25,580 Synonym
- American Cyanamid 18133 Synonym
- Cynem Synonym
- Experimental nematocide 18,133 Synonym
- Nemafos Synonym
- Nematocide GR Synonym
- Thionazin Synonym
- Zinophos Synonym
- O,O-Diethyl O-2-pyrazinyl phosphorothioate Synonym
- Thionazine Synonym
- Zynophos Synonym
- Nemafos 10 G Synonym
- Nemaphos Synonym
- Cynophos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Thionazin | CAS Common Chemistry |
| Molecular Mass | 248.24 g/mol | CAS Common Chemistry |
| 248.244 g/mol | RDKit | |
| 248.237 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thionazin | CAS Common Chemistry |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=NC=CN=C1)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRVDMKJLOCGUBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.7 °C | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.47 Ų | RDKit |
| LogP | 2.1529 | RDKit |
| Molar Refractivity | 60.197000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 248.03844990599998 g/mol | RDKit |
| Density | 1.204-1.210 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 248.24 g/mol. Edit any field — others recompute live.
