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Molecule
2-(Methylthio)Benzoic Acid
CAS: 3724-10-5 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3724-10-5
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
3724-10-5
SMILES
CSc1ccccc1C(=O)O
InChI Key
LWJQGKJCZOGGPJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 2-(Methylthio)Benzoic Acid Systematic Name
- Benzoic acid, 2-(methylthio)- Synonym
- Benzoic acid, o-(methylthio)- Synonym
- Benzoic acid, o-methylmercapto- Synonym
- 2-(Methylthio)benzoic acid Synonym
- o-(Methylthio)benzoic acid Synonym
- 2-Methylmercaptobenzoic acid Synonym
- 2-Carboxyphenyl methyl sulfide Synonym
- NSC 104019 Synonym
- NSC 145347 Synonym
- NSC 151478 Synonym
- NSC 218090 Synonym
- NSC 221934 Synonym
- NSC 266228 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.21699999999996 g/mol | RDKit | |
| 168.217 g/mol | RDKit | |
| 170.103 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1SC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LWJQGKJCZOGGPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | 2-(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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
