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Clethodim
CAS: 99129-21-2 | C17H26ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99129-21-2
Molecular Formula:
C17H26ClNO3S
Molecular Mass:
359.92 g/mol
Names and Synonyms:
Clethodim
2-Cyclohexen-1-one, 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-
2-Cyclohexen-1-one, 2-[1-[[[(2E)-3-chloro-2-propenyl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-
2-[1-[[[(2E)-3-Chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one
Clethodim
RE 45601
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Centurion
Prism
Prism (pesticide)
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E-Clethodim
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Select Super 120EC
Centurion Plus
Legion Kombi
Section Three
Clethodime
Chevron RE 45601
Identifiers:
SMILES:
CCSC(C)CC1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1
InChI:
InChI=1/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?
Key Properties
Melting Point
<25 °C
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 | 359.92 g/mol | CAS Common Chemistry |
| 359.919 g/mol | RDKit | |
| 359.13219237199996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Clethodim | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(O)CC(C1)CC(SCC)C)C(=NOCC=CCl)CC | CAS Common Chemistry |
| InChI | InChI=1/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14? | CAS Common Chemistry |
| InChI Key | InChIKey=SILSDTWXNBZOGF-JWGBMQLENA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Clethodim | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 4.844400000000005 | RDKit |
| Molar Refractivity | 98.26780000000007 | RDKit |
