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Molecule
Sethoxydim
CAS: 74051-80-2 · C17H29NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74051-80-2
- Molecular Formula
- C17H29NO3S
- Molecular Mass
- 327.49 g/mol
Identifiers
CAS Registry Number
74051-80-2
SMILES
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChI Key
CSPPKDPQLUUTND-UHFFFAOYSA-N
InChI
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3
Names and Synonyms
- Sethoxydim Synonym
- 2-Cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy- Synonym
- 2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one Synonym
- BAS 9052 Synonym
- NP 55 Synonym
- Cyethoxydim Synonym
- Poast Synonym
- BAS 90520H Synonym
- Sethoxydim Synonym
- ARD 34/02 Synonym
- Nabu Synonym
- Alloxol S Synonym
- Expand Synonym
- BASF 9052 Synonym
- Nabu S Synonym
- Expand Plus Synonym
- Fervinal Synonym
- Grasidim Synonym
- Poast Plus Synonym
- Fervinal plus Synonym
- Sertin Synonym
- Segment Synonym
- 2-(1-(Ethoxyimino)butyl)-5-(2-(ethylthio)propyl)-3-hydroxycyclohex-2-enone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.49 g/mol | CAS Common Chemistry |
| 327.4900000000001 g/mol | RDKit | |
| 327.483 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sethoxydim | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(O)CC(C1)CC(SCC)C)C(=NOCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSPPKDPQLUUTND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Sethoxydim | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.501900000000004 | RDKit |
| 4.5019 | RDKit | |
| Molar Refractivity | 93.56580000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 327.186814788 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
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MW = 327.49 g/mol. Edit any field — others recompute live.
