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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
Names and Synonyms:
Terbufos
Phosphorodithioic acid, S-[[(1,1-dimethylethyl)thio]methyl] O,O-diethyl ester
Phosphorodithioic acid, S-[(tert-butylthio)methyl] O,O-diethyl ester
Methanethiol, (tert-butylthio)-, S-ester with O,O-diethyl phosphorodithioate
O,O-Diethyl S-(tert-butylthio)methyl phosphorodithioate
Counter
AC 92100
S-[(tert-Butylthio)methyl] O,O-diethyl phosphorodithioate
Terbufos
Counter 15G
O,O-Diethyl S-[[(1,1-dimethylethyl)thio]methyl] phosphorodithioate
Cyanater
Terbuphos
Terbutifos
Identifiers:
SMILES:
CCOP(=S)(OCC)SCSC(C)(C)C
InChI:
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
Key Properties
Boiling Point
69 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
-29 °C
CAS Common Chemistry
Density
1.11 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 | 288.44 g/mol | CAS Common Chemistry |
| 288.044129542 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.105 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terbufos | CAS Common Chemistry |
| Boiling Point | 69 °C @ Press: 0.01 Torr | 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 |
| Molar Refractivity | 77.33900000000004 | RDKit |
