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Molecule
N-[3-(Methylthio)Phenyl]Acetamide
CAS: 2524-78-9 · C9H11NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2524-78-9
- Molecular Formula
- C9H11NOS
- Molecular Mass
- 181.26 g/mol
Identifiers
CAS Registry Number
2524-78-9
SMILES
CSc1cccc(N=C(C)O)c1
InChI Key
DFRHNWNBWOIBRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
Names and Synonyms
- N-[3-(Methylthio)Phenyl]Acetamide Common Name
- Acetamide, N-[3-(methylthio)phenyl]- Synonym
- Acetanilide, 3′-(methylthio)- Synonym
- N-[3-(Methylthio)phenyl]acetamide Synonym
- NSC 157358 Synonym
- 3-(Acetylamino)thioanisole Synonym
- 3-Acetamidothioanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.26 g/mol | CAS Common Chemistry |
| 183.146 g/mol | chempirical lib | |
| 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 |
| 3.0164 | RDKit | |
| Molar Refractivity | 53.620800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 181.056134972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 181.26 g/mol. Edit any field — others recompute live.
