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Methyl Thiosalicylate
CAS: 4892-02-8 | C8H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4892-02-8
Molecular Formula:
C8H8O2S
Molecular Mass:
168.22 g/mol
Names and Synonyms:
Methyl Thiosalicylate
Benzoic acid, 2-mercapto-, methyl ester
Benzoic acid, o-mercapto-, methyl ester
Methyl thiosalicylate
Methyl 2-mercaptobenzoate
Methyl o-mercaptobenzoate
2-(Methoxycarbonyl)thiophenol
2-Mercaptobenzoic acid methyl ester
Methyl 2-thiosalicylate
NSC 30156
2-(Methoxycarbonyl)benzenethiol
Thiosalicylic acid methyl ester
Methyl 2-sulfanylbenzoate
Identifiers:
SMILES:
COC(=O)c1ccccc1S
InChI:
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
Key Properties
Boiling Point
115-119 °C @ Press: 1-2 Torr
CAS Common Chemistry
Melting Point
164 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.21699999999998 g/mol | RDKit | |
| 168.024500496 g/mol | RDKit | |
| Boiling Point | 115-119 °C @ Press: 1-2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.033500000000025 | RDKit |
