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Molecule
Thioacetamide
CAS: 62-55-5 · C2H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-55-5
- Molecular Formula
- C2H5NS
- Molecular Mass
- 75.14 g/mol
Identifiers
CAS Registry Number
62-55-5
SMILES
CC(=N)S
InChI Key
YUKQRDCYNOVPGJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
Names and Synonyms
- Thioacetamide Synonym
- Ethanethioamide Synonym
- Acetamide, thio- Synonym
- Acetimidic acid, thio- Synonym
- Acetothioamide Synonym
- TAA Synonym
- Thioacetamide Synonym
- Thiacetamide Synonym
- NSC 2120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.14 g/mol | CAS Common Chemistry |
| 75.136 g/mol | RDKit | |
| 75.129 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioacetamide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | Thioacetamide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 0.91337 | RDKit |
| 0.9134 | RDKit | |
| 0.97 | chempirical lib | |
| Molar Refractivity | 22.386699999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 75.01427016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 75.14 g/mol. Edit any field — others recompute live.
