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Molecule
2-(Phenylthio)Aniline
CAS: 1134-94-7 · C12H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1134-94-7
- Molecular Formula
- C12H11NS
- Molecular Mass
- 201.29 g/mol
Identifiers
CAS Registry Number
1134-94-7
SMILES
Nc1ccccc1Sc1ccccc1
InChI Key
DGBISJKLNVVJGD-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
Names and Synonyms
- 2-(Phenylthio)Aniline Systematic Name
- Benzenamine, 2-(phenylthio)- Synonym
- Aniline, o-(phenylthio)- Synonym
- 2-(Phenylthio)benzenamine Synonym
- 2-Aminophenyl phenyl sulfide Synonym
- o-(Phenylthio)aniline Synonym
- 2-Aminodiphenyl sulfide Synonym
- 2-Aminophenyl phenyl thioether Synonym
- 2-(Phenylsulfanyl)phenylamine Synonym
- 2-(Phenylthio)aniline Synonym
- 2-Phenylsulfanylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.29 g/mol | CAS Common Chemistry |
| 201.294 g/mol | RDKit | |
| 203.18 g/mol | chempirical lib | |
| Canonical SMILES | S(C=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DGBISJKLNVVJGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-32 °C | CAS Common Chemistry |
| Name | 2-(Phenylthio)aniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.4200000000000017 | RDKit |
| 3.42 | RDKit | |
| Molar Refractivity | 61.419400000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.061220352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
External Resources
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MW = 201.29 g/mol. Edit any field — others recompute live.
