Back to Search
Molecule
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 Mass
- 125.20 g/mol
Identifiers
CAS Registry Number
22948-02-3
SMILES
Nc1cccc(S)c1
InChI Key
KFFUEVDMVNIOHA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
Names and Synonyms
- 3-Aminothiophenol Systematic Name
- Benzenethiol, 3-amino- Synonym
- Benzenethiol, m-amino- Synonym
- 3-Aminobenzenethiol Synonym
- 3-Aminothiophenol Synonym
- m-Aminothiophenol Synonym
- 3-Mercaptoaniline Synonym
- m-Aminobenzenethiol Synonym
- 3-Aminobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.20 g/mol | CAS Common Chemistry |
| 125.196 g/mol | RDKit | |
| 125.189 g/mol | chempirical lib | |
| Canonical SMILES | SC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFFUEVDMVNIOHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Aminothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5574999999999999 | RDKit |
| 1.5575 | RDKit | |
| 1.51 | chempirical lib | |
| Molar Refractivity | 38.106400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 125.029920224 g/mol | RDKit |
| Boiling Point | 180-190 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 125.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NS.
