Back to Search
Molecule
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
Identifiers
CAS Registry Number
99129-21-2
SMILES
CCSC(C)CC1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1
InChI Key
SILSDTWXNBZOGF-JWGBMQLENA-N
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?
Names and Synonyms
- Clethodim Common Name
- 2-Cyclohexen-1-one, 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy- Synonym
- 2-Cyclohexen-1-one, 2-[1-[[[(2E)-3-chloro-2-propenyl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy- Synonym
- 2-[1-[[[(2E)-3-Chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one Synonym
- Clethodim Synonym
- RE 45601 Synonym
- Select Synonym
- Centurion Synonym
- Prism Synonym
- Prism (pesticide) Synonym
- Select MAX Synonym
- Volunteer Synonym
- Trigger Synonym
- E-Clethodim Synonym
- Ogive Synonym
- Select Super 120EC Synonym
- Centurion Plus Synonym
- Legion Kombi Synonym
- Section Three Synonym
- Clethodime Synonym
- Chevron RE 45601 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.92 g/mol | CAS Common Chemistry |
| 359.919 g/mol | RDKit | |
| 359.909 g/mol | chempirical lib | |
| 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 |
| 4.8444 | RDKit | |
| 5.26 | chempirical lib | |
| Molar Refractivity | 98.26780000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 359.13219237199996 g/mol | RDKit |
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.
External Resources
Convert
Quick conversion
MW = 359.92 g/mol. Edit any field — others recompute live.
