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Molecule
Bis(2-Aminophenyl) Disulfide
CAS: 1141-88-4 · C12H12N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1141-88-4
- Molecular Formula
- C12H12N2S2
- Molecular Mass
- 248.38 g/mol
Identifiers
CAS Registry Number
1141-88-4
SMILES
Nc1ccccc1SSc1ccccc1N
InChI Key
YYYOQURZQWIILK-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2
Names and Synonyms
- Bis(2-Aminophenyl) Disulfide Synonym
- Benzenamine, 2,2′-dithiobis- Synonym
- Aniline, 2,2′-dithiodi- Synonym
- 2,2′-Dithiobis[benzenamine] Synonym
- Bis(o-aminophenyl) disulfide Synonym
- Intramine Synonym
- 2,2′-Dithiodianiline Synonym
- Disulfide, bis(2-aminophenyl) Synonym
- 2,2′-Diaminodiphenyl disulfide Synonym
- Bis(2-aminophenyl) disulfide Synonym
- o,o′-Diaminodiphenyl disulfide Synonym
- 2,2′-Dithiobis[aniline] Synonym
- NSC 8186 Synonym
- Di(2-aminophenyl) disulfide Synonym
- 1,1′-Dithiobis(2-aminobenzene) Synonym
- Di(o-aminophenyl) disulfide Synonym
- NSC 54509 Synonym
- NSC 677450 Synonym
- D 1246 Synonym
- 2,2′-Disulfidediyldianiline Synonym
- Thulium ionophore I Synonym
- 2,2′-Disulfanediyldianiline Synonym
- [2-[(2-Aminophenyl)dithio]phenyl]amine Synonym
- 2,2′-Dianilino disulfide Synonym
- 2-[(2-Aminophenyl)disulfanyl]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.38 g/mol | CAS Common Chemistry |
| 248.376 g/mol | RDKit | |
| 250.255 g/mol | chempirical lib | |
| Canonical SMILES | S(SC=1C=CC=CC1N)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YYYOQURZQWIILK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | Bis(2-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 | 3.650400000000002 | 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 248.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2S2.
