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4-(Methylthio)Aniline
CAS: 104-96-1 | C7H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-96-1
Molecular Formula:
C7H9NS
Molecular Mass:
139.22 g/mol
Names and Synonyms:
4-(Methylthio)Aniline
Benzenamine, 4-(methylthio)-
Aniline, p-(methylthio)-
4-(Methylthio)benzenamine
p-(Methylthio)aniline
p-Thioanisidine
p-Aminophenyl methyl sulfide
p-Thiomethoxyaniline
4-(Methylthio)aniline
p-Aminothioanisole
4-Aminothioanisole
Methyl p-aminophenyl sulfide
4-Aminophenyl methyl sulfide
[4-(Methylthio)phenyl]amine
NSC 75842
4-(Methylsulfanyl)aniline
4-(Methylsulfanyl)phenylamine
4-Methylthiobenzeneamine
p-Methylsulfanylphenylamine
1-Amino-4-(methylthio)benzene
Identifiers:
SMILES:
CSc1ccc(N)cc1
InChI:
InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Key Properties
Boiling Point
272.5 °C
CAS Common Chemistry
Melting Point
156-158 °C
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 |
| 139.22299999999998 g/mol | RDKit | |
| 139.045570288 g/mol | RDKit | |
| Boiling Point | 272.5 °C | CAS Common Chemistry |
| Canonical SMILES | S(C1=CC=C(N)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKFROQCFVXOUPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | 4-(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 | 1.9907000000000001 | RDKit |
| Molar Refractivity | 42.63540000000002 | RDKit |
Related Molecules
Other compounds with formula C7H9NS
