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Thioacetic Acid
CAS: 507-09-5 | C2H4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
507-09-5
Molecular Formula:
C2H4OS
Molecular Weight:
76.11999999999999 g/mol
Names and Synonyms:
Thioacetic Acid
Synonym
Ethanethioic acid
Synonym
Acetic acid, thio-
Synonym
Ethanethiolic acid
Synonym
Thiacetic acid
Synonym
Thioacetic acid
Synonym
Thiolacetic acid
Synonym
Methanecarbothiolic acid
Synonym
Thionoacetic acid
Synonym
Acetyl mercaptan
Synonym
Monothioacetic acid
Synonym
Identifiers:
SMILES:
CC(=O)S
InChI:
InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 76.12 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thioacetic_acid None | Legacy Database |
| cas-canonical-smile | O=C(S)C None | Legacy Database |
| cas-boiling-point | 93 °C None | Legacy Database |
| cas-density | 1.074 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-17 °C None | Legacy Database |
| cas-name | Thioacetic acid None | Legacy Database |
| wikipedia-name | Thioacetic acid None | Legacy Database |
| LogP | 0.46269999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.11999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.998285748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.666999999999994 | RDKit |