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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 Mass:
139.22 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
Key Properties
Boiling Point
234 °C
CAS Common Chemistry
Melting Point
215 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.22 g/mol | CAS Common Chemistry |
| 139.22299999999996 g/mol | RDKit | |
| 139.045570288 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBRPQQSADOCKCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)aniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9907 | RDKit |
| Molar Refractivity | 42.63540000000002 | RDKit |
Related Molecules
Other compounds with formula C7H9NS
