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Molecule
Densil P
CAS: 2527-58-4 · C16H16N2O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2527-58-4
- Molecular Formula
- C16H16N2O2S2
- Molecular Mass
- 332.45 g/mol
Identifiers
CAS Registry Number
2527-58-4
SMILES
CN=C(O)c1ccccc1SSc1ccccc1C(O)=NC
InChI Key
JEVCLNJEBFWVPD-UHFFFAOYSA-N
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)
Names and Synonyms
- Densil P Common Name
- Benzamide, 2,2′-dithiobis[N-methyl- Synonym
- 2,2′-Dithiobis[N-methylbenzamide] Synonym
- Dithio-2,2′-bis(N-methylbenzamide) Synonym
- Densil P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.45 g/mol | CAS Common Chemistry |
| 332.45000000000005 g/mol | RDKit | |
| 334.329 g/mol | chempirical lib | |
| 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 |
| 4.3548 | RDKit | |
| Molar Refractivity | 94.77760000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 332.065319752 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 |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 332.45 g/mol. Edit any field — others recompute live.
