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Molecule
Formothion
CAS: 2540-82-1 · C6H12NO4PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2540-82-1
- Molecular Formula
- C6H12NO4PS2
- Molecular Mass
- 257.27 g/mol
Identifiers
CAS Registry Number
2540-82-1
SMILES
COP(=S)(OC)SCC(=O)N(C)C=O
InChI Key
AIKKULXCBHRFOS-UHFFFAOYSA-N
InChI
InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
Names and Synonyms
- Formothion Synonym
- Phosphorodithioic acid, S-[2-(formylmethylamino)-2-oxoethyl] O,O-dimethyl ester Synonym
- Phosphorodithioic acid, O,O-dimethyl ester, S-ester with N-formyl-2-mercapto-N-methylacetamide Synonym
- ENT 27257 Synonym
- CP 53926 Synonym
- O,O-Dimethyl dithiophosphorylacetic acid N-methyl-N-formylamide Synonym
- O,O-Dimethyl S-(N-formyl-N-methylcarbamoylmethyl) phosphorodithioate Synonym
- O,O-Dimethyl phosphorodithioate N-formyl-2-mercapto-N-methylacetamide S-ester Synonym
- Formothion Synonym
- S-(N-Formyl-N-methylcarbamoylmethyl) O,O-dimethyl phosphorodithioate Synonym
- S 6900 Synonym
- Anthio Synonym
- Anthio 25 Synonym
- Aflix Synonym
- Toprose Synonym
- Anthio 33 Synonym
- S 6900 (insecticide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.27 g/mol | CAS Common Chemistry |
| 257.27299999999997 g/mol | RDKit | |
| 257.273 g/mol | RDKit | |
| 257.259 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Formothion | CAS Common Chemistry |
| Canonical SMILES | O=CN(C(=O)CSP(=S)(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIKKULXCBHRFOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-26 °C | CAS Common Chemistry |
| Name | Formothion | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 0.8516999999999999 | RDKit |
| 0.8517 | RDKit | |
| Molar Refractivity | 59.59500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 256.99453649400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 257.27 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
