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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
Names and Synonyms:
Prothoate
Phosphorodithioic acid, O,O-diethyl S-[2-[(1-methylethyl)amino]-2-oxoethyl] ester
Phosphorodithioic acid, O,O-diethyl ester, S-ester with N-isopropyl-2-mercaptoacetamide
Acetamide, N-isopropyl-2-mercapto-, S-ester with O,O-di-Et phosphorodithioate
American Cyanamid 18,682
O,O-Diethyl S-(N-isopropylcarbamoylmethyl) phosphorodithioate
Fac 20
Fostion
Prothoate
Trimethoate
FAC (pesticide)
Prothoat
Fak 40
FAC
Identifiers:
SMILES:
CCOP(=S)(OCC)SCC(O)=NC(C)C
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)
Key Properties
Boiling Point
152-155 °C @ Press: 0.1-0.2 Torr
CAS Common Chemistry
Melting Point
28.5 °C
CAS Common Chemistry
Density
1.15 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.37 g/mol | CAS Common Chemistry |
| 285.37100000000004 g/mol | RDKit | |
| 285.06222213 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.151 g/cm3 @ Temp: 32 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prothoate | CAS Common Chemistry |
| Boiling Point | 152-155 °C @ Press: 0.1-0.2 Torr | 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 |
| Molar Refractivity | 75.19480000000004 | RDKit |
