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Molecule
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
Identifiers
CAS Registry Number
2987-53-3
SMILES
CSc1ccccc1N
InChI Key
WBRPQQSADOCKCH-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
Names and Synonyms
- 2-(Methylthio)Aniline Synonym
- Benzenamine, 2-(methylthio)- Synonym
- Aniline, o-(methylthio)- Synonym
- 2-(Methylthio)benzenamine Synonym
- o-Aminophenyl methyl sulfide Synonym
- o-(Methylthio)aniline Synonym
- 2-(Methylmercapto)aniline Synonym
- 2-(Methylthio)aniline Synonym
- 2-Aminothioanisole Synonym
- 2-Aminophenyl methyl sulfide Synonym
- o-(Methylmercapto)aniline Synonym
- o-Aminothioanisole Synonym
- Methyl o-aminophenyl sulfide Synonym
- (2-(Methylthio)phenyl)amine Synonym
- NSC 41588 Synonym
- NSC 62853 Synonym
- NSC 9425 Synonym
- 2-(Methylsulfanyl)aniline Synonym
- 2-Methylsulfanylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.22 g/mol | CAS Common Chemistry |
| 139.22299999999996 g/mol | RDKit | |
| 139.223 g/mol | RDKit | |
| 141.109 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ 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 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
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 139.22 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NS.
