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4-Acetamidothiophenol
CAS: 1126-81-4 | C8H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-81-4
Molecular Formula:
C8H9NOS
Molecular Mass:
167.23 g/mol
Names and Synonyms:
4-Acetamidothiophenol
Acetamide, N-(4-mercaptophenyl)-
Acetanilide, 4′-mercapto-
N-(4-Mercaptophenyl)acetamide
p-Acetamidobenzenethiol
4-Acetamidothiophenol
4′-Mercaptoacetanilide
4-Acetamidobenzenethiol
4-Acetylaminothiophenol
4-(Acetylamino)benzenethiol
p-Acetamidothiophenol
p-Mercaptoacetanilide
p-Acetamidophenyl mercaptan
2-(4-Mercaptophenyl)acetamide
N-Acetyl-4-mercaptoaniline
NSC 34851
p-(Acetylamino)thiophenol
N-(4-Sulfanylphenyl)acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(S)cc1
InChI:
InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
Key Properties
Melting Point
149-150 °C
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 | 167.23 g/mol | CAS Common Chemistry |
| 167.233 g/mol | RDKit | |
| 167.040484908 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(S)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AYEQJLOHMLYKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 4-Acetamidothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.5832000000000006 | RDKit |
| Molar Refractivity | 49.09180000000003 | RDKit |
