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2-(Methylthio)Aniline
CAS: 2987-53-3 | C7H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2987-53-3
Molecular Formula:
C7H9NS
Molecular Weight:
139.22299999999996 g/mol
Names and Synonyms:
2-(Methylthio)Aniline
Benzenamine, 2-(methylthio)-
Aniline, o-(methylthio)-
2-(Methylthio)benzenamine
o-Aminophenyl methyl sulfide
o-(Methylthio)aniline
2-(Methylmercapto)aniline
2-(Methylthio)aniline
2-Aminothioanisole
2-Aminophenyl methyl sulfide
o-(Methylmercapto)aniline
o-Aminothioanisole
Methyl o-aminophenyl sulfide
(2-(Methylthio)phenyl)amine
NSC 41588
NSC 62853
NSC 9425
2-(Methylsulfanyl)aniline
2-Methylsulfanylphenylamine
Identifiers:
SMILES:
CSc1ccccc1N
InChI:
InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/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 |
| density | 1.12 g/cm³ | Legacy Database |
| cas-boiling-point | 234 °C None | Legacy Database |
| cas-canonical-smile | S(C=1C=CC=CC1N)C None | Legacy Database |
| cas-density | 1.115 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBRPQQSADOCKCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215 °C None | Legacy Database |
| cas-name | 2-(Methylthio)aniline None | Legacy Database |
| LogP | 1.9907 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.22299999999996 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 |
