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3-(Methylthio)Benzoic Acid
CAS: 825-99-0 | C8H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
825-99-0
Molecular Formula:
C8H8O2S
Molecular Mass:
168.22 g/mol
Names and Synonyms:
3-(Methylthio)Benzoic Acid
Benzoic acid, 3-(methylthio)-
Benzoic acid, m-(methylthio)-
Benzoic acid, m-methylmercapto-
3-(Methylthio)benzoic acid
3-Mercaptobenzoic acid S-methyl ether
m-Methylthiobenzoic acid
NSC 2937
3-Methylsulfanylbenzoic acid
3-Methanesulfanylbenzoic acid
Identifiers:
SMILES:
CSc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
Key Properties
Melting Point
126-127 °C @ Solvent: Ethanol
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 | |
| Canonical SMILES | O=C(O)C=1C=CC=C(SC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PZGADOOBMVLBJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-(Methylthio)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1067 | RDKit |
| Molar Refractivity | 45.18230000000002 | RDKit |
