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4-(Methylthio)Benzeneacetic Acid
CAS: 16188-55-9 | C9H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16188-55-9
Molecular Formula:
C9H10O2S
Molecular Mass:
182.24 g/mol
Names and Synonyms:
4-(Methylthio)Benzeneacetic Acid
Benzeneacetic acid, 4-(methylthio)-
Acetic acid, [p-(methylthio)phenyl]-
4-(Methylthio)benzeneacetic acid
4-(Methylthio)phenylacetic acid
[p-(Methylthio)phenyl]acetic acid
2-[4-(Methylthio)phenyl]acetic acid
(4-Methylsulfanylphenyl)acetic acid
2-(4-Methylsulfanylphenyl)acetic acid
2-[4-(Methylsulfanyl)phenyl]acetic acid
Identifiers:
SMILES:
CSc1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Melting Point
92-94 °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 | 182.24 g/mol | CAS Common Chemistry |
| 182.244 g/mol | RDKit | |
| 182.04015056 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 |
| 11 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0355999999999996 | RDKit |
| 2.0356 | RDKit | |
| 1.65 | chempirical lib | |
| Molar Refractivity | 49.562800000000024 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.38 | chempirical lib |
Related Molecules
Other compounds with formula C9H10O2S
