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Densil P
CAS: 2527-58-4 | C16H16N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2527-58-4
Molecular Formula:
C16H16N2O2S2
Molecular Mass:
332.45 g/mol
Names and Synonyms:
Densil P
Benzamide, 2,2′-dithiobis[N-methyl-
2,2′-Dithiobis[N-methylbenzamide]
Dithio-2,2′-bis(N-methylbenzamide)
Densil P
Identifiers:
SMILES:
CN=C(O)c1ccccc1SSc1ccccc1C(O)=NC
InChI:
InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
Key Properties
Melting Point
216.5 °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 | 332.45 g/mol | CAS Common Chemistry |
| 332.45000000000005 g/mol | RDKit | |
| 332.065319752 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C=1C=CC=CC1SSC=2C=CC=CC2C(=O)NC | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JEVCLNJEBFWVPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216.5 °C | CAS Common Chemistry |
| Name | Densil P | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 4.3548000000000044 | RDKit |
| Molar Refractivity | 94.77760000000006 | RDKit |
