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Molecule
N,N′-(Dithiodi-2,1-Phenylene)Bis[Benzamide]
CAS: 135-57-9 · C26H20N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135-57-9
- Molecular Formula
- C26H20N2O2S2
- Molecular Mass
- 456.59 g/mol
Identifiers
CAS Registry Number
135-57-9
SMILES
OC(=Nc1ccccc1SSc1ccccc1N=C(O)c1ccccc1)c1ccccc1
InChI Key
ZHMIOPLMFZVSHY-UHFFFAOYSA-N
InChI
InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
Names and Synonyms
- N,N′-(Dithiodi-2,1-Phenylene)Bis[Benzamide] Synonym
- Benzamide, N,N′-(dithiodi-2,1-phenylene)bis- Synonym
- Benzanilide, 2′,2′′′-dithiobis- Synonym
- N,N′-(Dithiodi-2,1-phenylene)bis[benzamide] Synonym
- Bis(2-benzamidophenyl) disulfide Synonym
- o,o′-Dibenzamidodiphenyl disulfide Synonym
- 2,2′-Dibenzoylaminodiphenyl disulfide Synonym
- Bis(o-benzamidophenyl) disulfide Synonym
- Pepton 22 Synonym
- 2′,2′′′-Dithiodibenzanilide Synonym
- Di-o-benzamidophenyl disulfide Synonym
- Peptazin BAFD Synonym
- o-(Benzoylamino)phenyl disulfide Synonym
- Peptisant 10 Synonym
- 2,2′-Dibenzamidodiphenyl disulfide Synonym
- Pepton 3S Synonym
- Noctizer SS Synonym
- Bis(2-benzoylaminophenyl)disulfide Synonym
- Renazit 11 Synonym
- Bisbenzamide Synonym
- Vuchtazin RV/G-M Synonym
- SS Synonym
- K 202 Synonym
- Vuchtazin RV/G-S Synonym
- 3S Synonym
- SL 6010 Synonym
- DBD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.59 g/mol | CAS Common Chemistry |
| 456.59200000000016 g/mol | RDKit | |
| 456.592 g/mol | RDKit | |
| 458.471 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1SSC=2C=CC=CC2NC(=O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHMIOPLMFZVSHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144.5 °C | CAS Common Chemistry |
| Name | N,N′-(Dithiodi-2,1-phenylene)bis[benzamide] | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 7.758600000000007 | RDKit |
| 7.7586 | RDKit | |
| Molar Refractivity | 135.13359999999992 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 456.09661988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 456.59 g/mol. Edit any field — others recompute live.
