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Molecule
4-Aminophenyl Disulfide
CAS: 722-27-0 · C12H12N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 722-27-0
- Molecular Formula
- C12H12N2S2
- Molecular Mass
- 248.38 g/mol
Identifiers
CAS Registry Number
722-27-0
SMILES
Nc1ccc(SSc2ccc(N)cc2)cc1
InChI Key
MERLDGDYUMSLAY-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
Names and Synonyms
- 4-Aminophenyl Disulfide Synonym
- Benzenamine, 4,4′-dithiobis- Synonym
- Aniline, 4,4′-dithiodi- Synonym
- Aniline, p,p′-dithiobis- Synonym
- 4,4′-Dithiobis[benzenamine] Synonym
- Bis(4-aminophenyl) disulfide Synonym
- 4,4′-Dithiodianiline Synonym
- Bis(p-aminophenyl) disulfide Synonym
- Bis(p-aniline)disulfide Synonym
- 4,4′-Dithiobisaniline Synonym
- p,p′-Diaminodiphenyl disulfide Synonym
- 4,4′-Diaminodiphenyl disulfide Synonym
- p,p′-Dithiobisaniline Synonym
- 4,4′-Diaminophenyl disulfide Synonym
- Dithiobis[4-aminobenzene] Synonym
- VTI 8 Synonym
- 4-Aminophenyl disulfide Synonym
- p-Aminophenyl disulfide Synonym
- NSC 62984 Synonym
- NSC 677451 Synonym
- Di(4-aminophenyl) disulfide Synonym
- 4,4′-Disulfanediyldianiline Synonym
- DTDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.38 g/mol | CAS Common Chemistry |
| 248.37600000000003 g/mol | RDKit | |
| 248.376 g/mol | RDKit | |
| 250.255 g/mol | chempirical lib | |
| Canonical SMILES | S(SC1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MERLDGDYUMSLAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | 4-Aminophenyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.650400000000001 | RDKit |
| 3.6504 | RDKit | |
| Molar Refractivity | 73.42280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.044190384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| 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 = 248.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2S2.
