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Molecule
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 Mass
- 76.12 g/mol
Identifiers
CAS Registry Number
507-09-5
SMILES
CC(=O)S
InChI Key
DUYAAUVXQSMXQP-UHFFFAOYSA-N
InChI
InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.12 g/mol | CAS Common Chemistry |
| 76.11999999999999 g/mol | RDKit | |
| 76.113 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.074 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(S)C | CAS Common Chemistry |
| Boiling Point | 93 °C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-17 °C | CAS Common Chemistry |
| Name | Thioacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.46269999999999994 | RDKit |
| 0.4627 | RDKit | |
| Molar Refractivity | 19.666999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 75.998285748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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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Quick conversion
MW = 76.12 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
