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Ethiofencarb
CAS: 29973-13-5 | C11H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29973-13-5
Molecular Formula:
C11H15NO2S
Molecular Mass:
225.31 g/mol
Names and Synonyms:
Ethiofencarb
Phenol, 2-[(ethylthio)methyl]-, 1-(N-methylcarbamate)
Carbamic acid, methyl-, α-(ethylthio)-o-tolyl ester
Phenol, 2-[(ethylthio)methyl]-, methylcarbamate
o-Cresol, α-(ethylthio)-, methylcarbamate
Croneton
BAY-HOX 1901
Ethiofencarb
HOX 1901
α-(Ethylthio)-o-tolyl methylcarbamate
2-[(Ethylthio)methyl]phenyl methylcarbamate
Chox 1901
Arylmate
Croneton 500
2-Ethylthiomethyl-phenyl N-methyl-carbamate
Identifiers:
SMILES:
CCSCc1ccccc1OC(O)=NC
InChI:
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
Key Properties
Melting Point
33.4 °C
CAS Common Chemistry
Density
1.23 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 | 225.31 g/mol | CAS Common Chemistry |
| 225.313 g/mol | RDKit | |
| 225.08234972 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.231 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethiofencarb | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1CSCC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.4 °C | CAS Common Chemistry |
| Name | Ethiofencarb | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 2.862300000000001 | RDKit |
| Molar Refractivity | 64.89380000000003 | RDKit |
