Back to Search
Molecule
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
Identifiers
CAS Registry Number
68524-30-1
SMILES
N=C(O)CSC(c1ccccc1)c1ccccc1
InChI Key
HCRQRIFRHGPWBH-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(Diphenylmethyl)Thio]Acetamide Systematic Name
- Acetamide, 2-[(diphenylmethyl)thio]- Synonym
- 2-[(Diphenylmethyl)thio]acetamide Synonym
- 2-(Benzhydrylthio)acetamide Synonym
- 2-Benzhydrylsulfanylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.36 g/mol | CAS Common Chemistry |
| 257.358 g/mol | RDKit | |
| 257.351 g/mol | chempirical lib | |
| 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 |
| 4.0445 | RDKit | |
| Molar Refractivity | 77.54050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 257.0874351 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 257.36 g/mol. Edit any field — others recompute live.
