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Molecule
4-(Methylthio)Benzeneacetic Acid
CAS: 16188-55-9 · C9H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16188-55-9
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
16188-55-9
SMILES
CSc1ccc(CC(=O)O)cc1
InChI Key
AHMLFHMRRBJCRM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Names and Synonyms
- 4-(Methylthio)Benzeneacetic Acid Synonym
- Benzeneacetic acid, 4-(methylthio)- Synonym
- Acetic acid, [p-(methylthio)phenyl]- Synonym
- 4-(Methylthio)benzeneacetic acid Synonym
- 4-(Methylthio)phenylacetic acid Synonym
- [p-(Methylthio)phenyl]acetic acid Synonym
- 2-[4-(Methylthio)phenyl]acetic acid Synonym
- (4-Methylsulfanylphenyl)acetic acid Synonym
- 2-(4-Methylsulfanylphenyl)acetic acid Synonym
- 2-[4-(Methylsulfanyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.24 g/mol | CAS Common Chemistry |
| 182.244 g/mol | RDKit | |
| 184.13 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AHMLFHMRRBJCRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | 4-(Methylthio)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0355999999999996 | RDKit |
| 2.0356 | RDKit | |
| Molar Refractivity | 49.562800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 182.04015056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 182.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
