Back to Search
Molecule
Prothoate
CAS: 2275-18-5 · C9H20NO3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2275-18-5
- Molecular Formula
- C9H20NO3PS2
- Molecular Mass
- 285.37 g/mol
Identifiers
CAS Registry Number
2275-18-5
SMILES
CCOP(=S)(OCC)SCC(O)=NC(C)C
InChI Key
QTXHFDHVLBDJIO-UHFFFAOYSA-N
InChI
InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)
Names and Synonyms
- Prothoate Common Name
- Phosphorodithioic acid, O,O-diethyl S-[2-[(1-methylethyl)amino]-2-oxoethyl] ester Synonym
- Phosphorodithioic acid, O,O-diethyl ester, S-ester with N-isopropyl-2-mercaptoacetamide Synonym
- Acetamide, N-isopropyl-2-mercapto-, S-ester with O,O-di-Et phosphorodithioate Synonym
- American Cyanamid 18,682 Synonym
- O,O-Diethyl S-(N-isopropylcarbamoylmethyl) phosphorodithioate Synonym
- Fac 20 Synonym
- Fostion Synonym
- Prothoate Synonym
- Trimethoate Synonym
- FAC (pesticide) Synonym
- Prothoat Synonym
- Fak 40 Synonym
- FAC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.37 g/mol | CAS Common Chemistry |
| 285.37100000000004 g/mol | RDKit | |
| 285.371 g/mol | RDKit | |
| 285.357 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.151 g/cm3 @ 32 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prothoate | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(C)C)CSP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QTXHFDHVLBDJIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | Prothoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 3.3820000000000014 | RDKit |
| 3.382 | RDKit | |
| Molar Refractivity | 75.19480000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 285.06222213 g/mol | RDKit |
| Boiling Point | 152-155 °C @ 0.1-0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 285.37 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
