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2-[(4-Aminophenyl)Thio]Acetic Acid
CAS: 104-18-7 | C8H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-18-7
Molecular Formula:
C8H9NO2S
Molecular Mass:
183.23 g/mol
Names and Synonyms:
2-[(4-Aminophenyl)Thio]Acetic Acid
Acetic acid, 2-[(4-aminophenyl)thio]-
Acetic acid, [(p-aminophenyl)thio]-
Acetic acid, [(4-aminophenyl)thio]-
2-[(4-Aminophenyl)thio]acetic acid
[(p-Aminophenyl)thio]acetic acid
4-Aminophenylthioacetic acid
p-Aminophenylmercaptoacetic acid
4-Aminophenylmercaptoacetic acid
NSC 125376
NSC 43555
(4-Aminophenylsulfanyl)ethanoic acid
2-(4-Aminophenylthio)acetic acid
2-[(4-Aminophenyl)sulfanyl]acetic acid
Identifiers:
SMILES:
Nc1ccc(SCC(=O)O)cc1
InChI:
InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
Key Properties
Melting Point
196-197 °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 |
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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 | 183.23 g/mol | CAS Common Chemistry |
| 183.23200000000003 g/mol | RDKit | |
| 183.035399528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CTPIHHXCACYCIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | 2-[(4-Aminophenyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.4455 | RDKit |
| Molar Refractivity | 49.21420000000001 | RDKit |
