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Molecule
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
Identifiers
CAS Registry Number
1126-81-4
SMILES
CC(O)=Nc1ccc(S)cc1
InChI Key
AYEQJLOHMLYKAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
Names and Synonyms
- 4-Acetamidothiophenol Synonym
- Acetamide, N-(4-mercaptophenyl)- Synonym
- Acetanilide, 4′-mercapto- Synonym
- N-(4-Mercaptophenyl)acetamide Synonym
- p-Acetamidobenzenethiol Synonym
- 4-Acetamidothiophenol Synonym
- 4′-Mercaptoacetanilide Synonym
- 4-Acetamidobenzenethiol Synonym
- 4-Acetylaminothiophenol Synonym
- 4-(Acetylamino)benzenethiol Synonym
- p-Acetamidothiophenol Synonym
- p-Mercaptoacetanilide Synonym
- p-Acetamidophenyl mercaptan Synonym
- 2-(4-Mercaptophenyl)acetamide Synonym
- N-Acetyl-4-mercaptoaniline Synonym
- NSC 34851 Synonym
- p-(Acetylamino)thiophenol Synonym
- N-(4-Sulfanylphenyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.23 g/mol | CAS Common Chemistry |
| 167.233 g/mol | RDKit | |
| 167.226 g/mol | chempirical lib | |
| 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 |
| 2.5832 | RDKit | |
| Molar Refractivity | 49.09180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.040484908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 167.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NOS.
