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N,N′-(Dithiodi-2,1-Phenylene)Bis[Benzamide]
CAS: 135-57-9 | C26H20N2O2S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
135-57-9
Molecular Formula:
C26H20N2O2S2
Molecular Mass:
456.59 g/mol
Names and Synonyms:
N,N′-(Dithiodi-2,1-Phenylene)Bis[Benzamide]
Benzamide, N,N′-(dithiodi-2,1-phenylene)bis-
Benzanilide, 2′,2′′′-dithiobis-
N,N′-(Dithiodi-2,1-phenylene)bis[benzamide]
Bis(2-benzamidophenyl) disulfide
o,o′-Dibenzamidodiphenyl disulfide
2,2′-Dibenzoylaminodiphenyl disulfide
Bis(o-benzamidophenyl) disulfide
Pepton 22
2′,2′′′-Dithiodibenzanilide
Di-o-benzamidophenyl disulfide
Peptazin BAFD
o-(Benzoylamino)phenyl disulfide
Peptisant 10
2,2′-Dibenzamidodiphenyl disulfide
Pepton 3S
Noctizer SS
Bis(2-benzoylaminophenyl)disulfide
Renazit 11
Bisbenzamide
Vuchtazin RV/G-M
SS
K 202
Vuchtazin RV/G-S
3S
SL 6010
DBD
Identifiers:
SMILES:
OC(=Nc1ccccc1SSc1ccccc1N=C(O)c1ccccc1)c1ccccc1
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)
Key Properties
Melting Point
143-144.5 °C
CAS Common Chemistry
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 | 456.59 g/mol | CAS Common Chemistry |
| 456.59200000000016 g/mol | RDKit | |
| 456.09661988 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 135.13359999999992 | RDKit |
