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3-Aminothiophenol
CAS: 22948-02-3 | C6H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22948-02-3
Molecular Formula:
C6H7NS
Molecular Weight:
125.196 g/mol
Names and Synonyms:
3-Aminothiophenol
3-Aminobenzene-1-thiol
m-Aminobenzenethiol
3-Mercaptoaniline
m-Aminothiophenol
3-Aminothiophenol
3-Aminobenzenethiol
Benzenethiol, m-amino-
Benzenethiol, 3-amino-
Identifiers:
SMILES:
Nc1cccc(S)c1
InChI:
InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.196 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5574999999999999 | RDKit |
| molecular_mass | 125.20 g/mol | Legacy Database |
| cas-boiling-point | 180-190 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | SC1=CC=CC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KFFUEVDMVNIOHA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Aminothiophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.106400000000015 | RDKit |
