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Molecule
Amidithion
CAS: 919-76-6 · C7H16NO4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 919-76-6
- Molecular Formula
- C7H16NO4PS2
- Molecular Mass
- 273.32 g/mol
Identifiers
CAS Registry Number
919-76-6
SMILES
COCCN=C(O)CSP(=S)(OC)OC
InChI Key
GDTZUQIYUMGJRT-UHFFFAOYSA-N
InChI
InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)
Names and Synonyms
- Amidithion Synonym
- Phosphorodithioic acid, S-[2-[(2-methoxyethyl)amino]-2-oxoethyl] O,O-dimethyl ester Synonym
- Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-(2-methoxyethyl)acetamide Synonym
- ENT 27,160 Synonym
- Amidithion Synonym
- CIBA thiocron Synonym
- O,O-Dimethyl S-(2-methoxyethylcarbamoylmethyl)dithiophosphate Synonym
- Thiocron Synonym
- O,O-Dimethyl S-(2-methoxyethylcarbamoylmethyl)phosphorodithioate Synonym
- Thiocron 30 Synonym
- Medithionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.32 g/mol | CAS Common Chemistry |
| 273.31600000000003 g/mol | RDKit | |
| 273.316 g/mol | RDKit | |
| 273.302 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCOC)CSP(=S)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GDTZUQIYUMGJRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amidithion | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.28 Ų | RDKit |
| LogP | 1.8397999999999999 | RDKit |
| 1.8398 | RDKit | |
| Molar Refractivity | 67.56780000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 273.02583662200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 273.32 g/mol. Edit any field — others recompute live.
