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Molecule
4-(Methylthio)Aniline
CAS: 104-96-1 · C7H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-96-1
- Molecular Formula
- C7H9NS
- Molecular Mass
- 139.22 g/mol
Identifiers
CAS Registry Number
104-96-1
SMILES
CSc1ccc(N)cc1
InChI Key
YKFROQCFVXOUPW-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Names and Synonyms
- 4-(Methylthio)Aniline Systematic Name
- Benzenamine, 4-(methylthio)- Synonym
- Aniline, p-(methylthio)- Synonym
- 4-(Methylthio)benzenamine Synonym
- p-(Methylthio)aniline Synonym
- p-Thioanisidine Synonym
- p-Aminophenyl methyl sulfide Synonym
- p-Thiomethoxyaniline Synonym
- 4-(Methylthio)aniline Synonym
- p-Aminothioanisole Synonym
- 4-Aminothioanisole Synonym
- Methyl p-aminophenyl sulfide Synonym
- 4-Aminophenyl methyl sulfide Synonym
- [4-(Methylthio)phenyl]amine Synonym
- NSC 75842 Synonym
- 4-(Methylsulfanyl)aniline Synonym
- 4-(Methylsulfanyl)phenylamine Synonym
- 4-Methylthiobenzeneamine Synonym
- p-Methylsulfanylphenylamine Synonym
- 1-Amino-4-(methylthio)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.22 g/mol | CAS Common Chemistry |
| 139.22299999999998 g/mol | RDKit | |
| 139.223 g/mol | RDKit | |
| 141.109 g/mol | chempirical lib | |
| 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 |
| 1.9907 | RDKit | |
| Molar Refractivity | 42.63540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 139.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 139.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NS.
