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Molecule
3-(Methylthio)Benzoic Acid
CAS: 825-99-0 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 825-99-0
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
825-99-0
SMILES
CSc1cccc(C(=O)O)c1
InChI Key
PZGADOOBMVLBJE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 3-(Methylthio)Benzoic Acid Synonym
- Benzoic acid, 3-(methylthio)- Synonym
- Benzoic acid, m-(methylthio)- Synonym
- Benzoic acid, m-methylmercapto- Synonym
- 3-(Methylthio)benzoic acid Synonym
- 3-Mercaptobenzoic acid S-methyl ether Synonym
- m-Methylthiobenzoic acid Synonym
- NSC 2937 Synonym
- 3-Methylsulfanylbenzoic acid Synonym
- 3-Methanesulfanylbenzoic acid 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 | |
| 170.103 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 168.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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.
