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Molecule
Methyl Thiosalicylate
CAS: 4892-02-8 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4892-02-8
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
4892-02-8
SMILES
COC(=O)c1ccccc1S
InChI Key
BAQGCWNPCFABAY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
Names and Synonyms
- Methyl Thiosalicylate Synonym
- Benzoic acid, 2-mercapto-, methyl ester Synonym
- Benzoic acid, o-mercapto-, methyl ester Synonym
- Methyl thiosalicylate Synonym
- Methyl 2-mercaptobenzoate Synonym
- Methyl o-mercaptobenzoate Synonym
- 2-(Methoxycarbonyl)thiophenol Synonym
- 2-Mercaptobenzoic acid methyl ester Synonym
- Methyl 2-thiosalicylate Synonym
- NSC 30156 Synonym
- 2-(Methoxycarbonyl)benzenethiol Synonym
- Thiosalicylic acid methyl ester Synonym
- Methyl 2-sulfanylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.21699999999998 g/mol | RDKit | |
| 168.217 g/mol | RDKit | |
| 168.21 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAQGCWNPCFABAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | Methyl thiosalicylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7619000000000002 | RDKit |
| 1.7619 | RDKit | |
| 1.77 | chempirical lib | |
| Molar Refractivity | 45.033500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.024500496 g/mol | RDKit |
| Boiling Point | 115-119 °C @ 1-2 Torr | CAS Common Chemistry |
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 = 168.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2S.
