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2-[(Diphenylmethyl)Thio]Acetamide
CAS: 68524-30-1 | C15H15NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68524-30-1
Molecular Formula:
C15H15NOS
Molecular Mass:
257.36 g/mol
Names and Synonyms:
2-[(Diphenylmethyl)Thio]Acetamide
Acetamide, 2-[(diphenylmethyl)thio]-
2-[(Diphenylmethyl)thio]acetamide
2-(Benzhydrylthio)acetamide
2-Benzhydrylsulfanylacetamide
Identifiers:
SMILES:
N=C(O)CSC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H15NOS/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
Key Properties
Melting Point
109-110 °C @ Solvent: Methanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.36 g/mol | CAS Common Chemistry |
| 257.358 g/mol | RDKit | |
| 257.0874351 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CSC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NOS/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HCRQRIFRHGPWBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | 2-[(Diphenylmethyl)thio]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 4.044470000000002 | RDKit |
| Molar Refractivity | 77.54050000000004 | RDKit |
