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4-(Phenylthio)-1,2-Benzenediamine
CAS: 43156-48-5 | C12H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43156-48-5
Molecular Formula:
C12H12N2S
Molecular Mass:
216.31 g/mol
Names and Synonyms:
4-(Phenylthio)-1,2-Benzenediamine
1,2-Benzenediamine, 4-(phenylthio)-
4-(Phenylthio)-1,2-benzenediamine
1,2-Diamino-4-phenylthiobenzene
4-Phenylsulfenyl-o-phenylenediamine
5-(Phenylthio)-1,2-benzenediamine
4-Thiophenoxy-1,2-phenylenediamine
Identifiers:
SMILES:
Nc1ccc(Sc2ccccc2)cc1N
InChI:
InChI=1S/C12H12N2S/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,13-14H2
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 | 216.31 g/mol | CAS Common Chemistry |
| 216.30900000000003 g/mol | RDKit | |
| 216.072119384 g/mol | RDKit | |
| Canonical SMILES | S(C=1C=CC=CC1)C2=CC=C(N)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2S/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YLEPPBFOGUYOEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Phenylthio)-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.0022 | RDKit |
| Molar Refractivity | 65.83180000000002 | RDKit |
