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Molecule
Terbufos
CAS: 13071-79-9 · C9H21O2PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13071-79-9
- Molecular Formula
- C9H21O2PS3
- Molecular Mass
- 288.44 g/mol
Identifiers
CAS Registry Number
13071-79-9
SMILES
CCOP(=S)(OCC)SCSC(C)(C)C
InChI Key
XLNZEKHULJKQBA-UHFFFAOYSA-N
InChI
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
Names and Synonyms
- Terbufos Common Name
- Phosphorodithioic acid, S-[[(1,1-dimethylethyl)thio]methyl] O,O-diethyl ester Synonym
- Phosphorodithioic acid, S-[(tert-butylthio)methyl] O,O-diethyl ester Synonym
- Methanethiol, (tert-butylthio)-, S-ester with O,O-diethyl phosphorodithioate Synonym
- O,O-Diethyl S-(tert-butylthio)methyl phosphorodithioate Synonym
- Counter Synonym
- AC 92100 Synonym
- S-[(tert-Butylthio)methyl] O,O-diethyl phosphorodithioate Synonym
- Terbufos Synonym
- Counter 15G Synonym
- O,O-Diethyl S-[[(1,1-dimethylethyl)thio]methyl] phosphorodithioate Synonym
- Cyanater Synonym
- Terbuphos Synonym
- Terbutifos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.44 g/mol | CAS Common Chemistry |
| 288.419 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.105 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terbufos | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)SCSC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLNZEKHULJKQBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Terbufos | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.506300000000004 | RDKit |
| 4.5063 | RDKit | |
| Molar Refractivity | 77.33900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 288.044129542 g/mol | RDKit |
| Boiling Point | 69 °C @ 0.01 Torr | CAS Common Chemistry |
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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140
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100
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40
20
0 ppm
| 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.
External Resources
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MW = 288.44 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
