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Molecule
Sulfotep
CAS: 3689-24-5 · C8H20O5P2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3689-24-5
- Molecular Formula
- C8H20O5P2S2
- Molecular Mass
- 322.33 g/mol
Identifiers
CAS Registry Number
3689-24-5
SMILES
CCOP(=S)(OCC)OP(=S)(OCC)OCC
InChI Key
XIUROWKZWPIAIB-UHFFFAOYSA-N
InChI
InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3
Names and Synonyms
- Sulfotep Common Name
- Thiodiphosphoric acid ([(HO)2P(S)]2O), OP,OP,OP′,OP′-tetraethyl ester Synonym
- Thiopyrophosphoric acid ([(HO)2PS]2O), tetraethyl ester Synonym
- Thiodiphosphoric acid ([(HO)2P(S)]2O), tetraethyl ester Synonym
- ASP 47 Synonym
- E 393 Synonym
- Dithiofos Synonym
- Dithiophos Synonym
- Dithiotep Synonym
- Sulfotep Synonym
- Sulfotepp Synonym
- TEDTP Synonym
- O,O,O,O-Tetraethyl dithiopyrophosphate Synonym
- Thiotepp Synonym
- Ethyl thiopyrophosphate ([(EtO)2PS]2O) Synonym
- Dithione Synonym
- Bladafum Synonym
- Dithion Synonym
- TEDP Synonym
- Plantfume 103 Synonym
- Fulex Synonym
- NSC 66403 Synonym
- O,O,O′,O′-Tetraethyl dithiopyrophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.33 g/mol | CAS Common Chemistry |
| 322.3250000000001 g/mol | RDKit | |
| 322.325 g/mol | RDKit | |
| 322.311 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.196 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfotep | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)OP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIUROWKZWPIAIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Sulfotep | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.150000000000006 Ų | RDKit |
| 46.15 Ų | RDKit | |
| LogP | 3.5980000000000025 | RDKit |
| 3.598 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 76.15900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 322.02273899999994 g/mol | RDKit |
| Boiling Point | 136-139 °C @ 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.
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MW = 322.33 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
