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3-(Methylthio)Benzenamine
CAS: 1783-81-9 | C7H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1783-81-9
Molecular Formula:
C7H9NS
Molecular Weight:
139.22299999999998 g/mol
Names and Synonyms:
3-(Methylthio)Benzenamine
Benzenamine, 3-(methylthio)-
Aniline, m-(methylthio)-
3-(Methylthio)benzenamine
m-Aminophenyl methyl sulfide
m-(Methylthio)aniline
m-Aminothioanisole
3-(Methylthio)aniline
3-Methylmercaptoaniline
3-Aminothioanisole
NSC 66274
3-(Methylsulfanyl)phenylamine
3-(Methylsulfanyl)aniline
3-Aminophenyl methyl sulfide
Identifiers:
SMILES:
CSc1cccc(N)c1
InChI:
InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.22 g/mol | Legacy Database |
| cas-boiling-point | 163-165 °C None | Legacy Database |
| cas-canonical-smile | S(C1=CC=CC(N)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KCHLDNLIJVSRPK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylthio)benzenamine None | Legacy Database |
| LogP | 1.9907 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.22299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.045570288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.63540000000002 | RDKit |
