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Molecule
4-(Phenylthio)-1,2-Benzenediamine
CAS: 43156-48-5 · C12H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43156-48-5
- Molecular Formula
- C12H12N2S
- Molecular Mass
- 216.31 g/mol
Identifiers
CAS Registry Number
43156-48-5
SMILES
Nc1ccc(Sc2ccccc2)cc1N
InChI Key
YLEPPBFOGUYOEI-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Phenylthio)-1,2-Benzenediamine Synonym
- 1,2-Benzenediamine, 4-(phenylthio)- Synonym
- 4-(Phenylthio)-1,2-benzenediamine Synonym
- 1,2-Diamino-4-phenylthiobenzene Synonym
- 4-Phenylsulfenyl-o-phenylenediamine Synonym
- 5-(Phenylthio)-1,2-benzenediamine Synonym
- 4-Thiophenoxy-1,2-phenylenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.31 g/mol | CAS Common Chemistry |
| 216.30900000000003 g/mol | RDKit | |
| 216.309 g/mol | RDKit | |
| 218.195 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 216.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2S.
