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Molecule
Fosthiazate
CAS: 98886-44-3 · C9H18NO3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98886-44-3
- Molecular Formula
- C9H18NO3PS2
- Molecular Mass
- 283.35 g/mol
Identifiers
CAS Registry Number
98886-44-3
SMILES
CCOP(=O)(SC(C)CC)N1CCSC1=O
InChI Key
DUFVKSUJRWYZQP-UHFFFAOYSA-N
InChI
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
Names and Synonyms
- Fosthiazate Common Name
- Phosphonothioic acid, P-(2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester Synonym
- Phosphonothioic acid, (2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester Synonym
- IKI 1145 Synonym
- S-sec-Butyl O-ethyl (2-oxo-3-thiazolidinyl)phosphonothioate Synonym
- Fosthiazate Synonym
- Nemathorin Synonym
- S-sec-Butyl O-ethyl (2-oxo-3-thiazolidinyl)phosphonothiolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.35 g/mol | CAS Common Chemistry |
| 283.355 g/mol | RDKit | |
| 283.341 g/mol | chempirical lib | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1SCCN1P(=O)(OCC)SC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUFVKSUJRWYZQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Fosthiazate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 3.831500000000003 | RDKit |
| 3.8315 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 71.13650000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 283.04657206599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 283.35 g/mol. Edit any field — others recompute live.
