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N-[3-(Methylthio)Phenyl]Acetamide
CAS: 2524-78-9 | C9H11NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2524-78-9
Molecular Formula:
C9H11NOS
Molecular Mass:
181.26 g/mol
Names and Synonyms:
N-[3-(Methylthio)Phenyl]Acetamide
Acetamide, N-[3-(methylthio)phenyl]-
Acetanilide, 3′-(methylthio)-
N-[3-(Methylthio)phenyl]acetamide
NSC 157358
3-(Acetylamino)thioanisole
3-Acetamidothioanisole
Identifiers:
SMILES:
CSc1cccc(N=C(C)O)c1
InChI:
InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
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 | 181.26 g/mol | CAS Common Chemistry |
| 181.056134972 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(SC)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DFRHNWNBWOIBRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-(Methylthio)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.016400000000001 | RDKit |
| Molar Refractivity | 53.620800000000024 | RDKit |
