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Molecule
Temefos
CAS: 3383-96-8 · C16H20O6P2S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3383-96-8
- Molecular Formula
- C16H20O6P2S3
- Molecular Mass
- 466.48 g/mol
Identifiers
CAS Registry Number
3383-96-8
SMILES
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChI Key
WWJZWCUNLNYYAU-UHFFFAOYSA-N
InChI
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
Names and Synonyms
- Temefos Synonym
- Phosphorothioic acid, Op,Op′-(thiodi-4,1-phenylene) Op,Op,Op′,Op′-tetramethyl ester Synonym
- Phosphorothioic acid, O,O′-(thiodi-p-phenylene) O,O,O′,O′-tetramethyl ester Synonym
- Phosphorothioic acid, O,O′-(thiodi-4,1-phenylene) O,O,O′,O′-tetramethyl ester Synonym
- Phosphorothioic acid, O,O-dimethyl ester, O,O-diester with 4,4′-thiodiphenol Synonym
- EI 52160 Synonym
- Experimental Insecticide 52,160 Synonym
- Abate Synonym
- Biothion Synonym
- AC 52160 Synonym
- O,O,O′,O′-Tetramethyl O,O′-thiodi-p-phenylene phosphorothioate Synonym
- Diphos (pesticide) Synonym
- Temephos Synonym
- Difos Synonym
- Difenphos Synonym
- Diphos Synonym
- Nephis Synonym
- Temefos Synonym
- Nephis 1G Synonym
- Abathion Synonym
- Ecopro 1707 Synonym
- Procida Synonym
- Biothon Synonym
- ENT 27165 Synonym
- Lavifos Synonym
- Mosq Synonym
- Azai-SS Synonym
- Abate 4E Synonym
- Mosquit TB 10 Synonym
- Mosquit TB 100 Synonym
- Temecal Synonym
- O,O,O′,O′-Tetramethyl-O,O′-sulfanediylbis(1,4-phenylene)diphosphorothioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.48 g/mol | CAS Common Chemistry |
| 466.47900000000016 g/mol | RDKit | |
| 466.479 g/mol | RDKit | |
| 468.351 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Temefos | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWJZWCUNLNYYAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | Temephos | CAS Common Chemistry |
| Temefos | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 5.630000000000004 | RDKit |
| 5.63 | RDKit | |
| Molar Refractivity | 114.86900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 465.98972461999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 466.48 g/mol. Edit any field — others recompute live.
