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Molecule
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
Identifiers
CAS Registry Number
104-18-7
SMILES
Nc1ccc(SCC(=O)O)cc1
InChI Key
CTPIHHXCACYCIV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
Names and Synonyms
- 2-[(4-Aminophenyl)Thio]Acetic Acid Systematic Name
- Acetic acid, 2-[(4-aminophenyl)thio]- Synonym
- Acetic acid, [(p-aminophenyl)thio]- Synonym
- Acetic acid, [(4-aminophenyl)thio]- Synonym
- 2-[(4-Aminophenyl)thio]acetic acid Synonym
- [(p-Aminophenyl)thio]acetic acid Synonym
- 4-Aminophenylthioacetic acid Synonym
- p-Aminophenylmercaptoacetic acid Synonym
- 4-Aminophenylmercaptoacetic acid Synonym
- NSC 125376 Synonym
- NSC 43555 Synonym
- (4-Aminophenylsulfanyl)ethanoic acid Synonym
- 2-(4-Aminophenylthio)acetic acid Synonym
- 2-[(4-Aminophenyl)sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.23 g/mol | CAS Common Chemistry |
| 183.23200000000003 g/mol | RDKit | |
| 183.232 g/mol | RDKit | |
| 183.225 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.4455 | RDKit |
| 1.41 | chempirical lib | |
| Molar Refractivity | 49.21420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 183.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 183.23 g/mol. Edit any field — others recompute live.
