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Molecule
3-(Methylthio)Benzenamine
CAS: 1783-81-9 · C7H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1783-81-9
- Molecular Formula
- C7H9NS
- Molecular Mass
- 139.22 g/mol
Identifiers
CAS Registry Number
1783-81-9
SMILES
CSc1cccc(N)c1
InChI Key
KCHLDNLIJVSRPK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
Names and Synonyms
- 3-(Methylthio)Benzenamine Synonym
- Benzenamine, 3-(methylthio)- Synonym
- Aniline, m-(methylthio)- Synonym
- 3-(Methylthio)benzenamine Synonym
- m-Aminophenyl methyl sulfide Synonym
- m-(Methylthio)aniline Synonym
- m-Aminothioanisole Synonym
- 3-(Methylthio)aniline Synonym
- 3-Methylmercaptoaniline Synonym
- 3-Aminothioanisole Synonym
- NSC 66274 Synonym
- 3-(Methylsulfanyl)phenylamine Synonym
- 3-(Methylsulfanyl)aniline Synonym
- 3-Aminophenyl methyl sulfide 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 | 163-165 °C | CAS Common Chemistry |
| Canonical SMILES | S(C1=CC=CC(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCHLDNLIJVSRPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)benzenamine | 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
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 139.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NS.
