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4-Benzoyl-4′-Methyldiphenyl Sulfide
CAS: 83846-85-9 | C20H16OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83846-85-9
Molecular Formula:
C20H16OS
Molecular Mass:
304.41 g/mol
Names and Synonyms:
4-Benzoyl-4′-Methyldiphenyl Sulfide
Methanone, [4-[(4-methylphenyl)thio]phenyl]phenyl-
[4-[(4-Methylphenyl)thio]phenyl]phenylmethanone
Quantacure BMS
4-Benzoyl-4′-methyldiphenyl sulfide
Kayacure BMS
Phenyl (p-tolylthio)phenyl ketone
4-(4-Methylphenylthio)benzophenone
4-(p-Tolylthio)benzophenone
4-(4-Tolylthio)benzophenone
4-Benzoyl-4′-methyldiphenyl thioether
Speedcure BMS
SB-PI 705
Runtecure 1030
Lunacure BMS
BMS
Chemcure BMS
[4-(4-Methylphenyl)sulfanylphenyl]-phenylmethanone
Identifiers:
SMILES:
Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChI:
InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 304.41 g/mol | CAS Common Chemistry |
| 304.41400000000004 g/mol | RDKit | |
| 304.092186132 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(SC3=CC=C(C=C3)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBHQYYNDKZDVTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Benzoyl-4′-methyldiphenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.377220000000005 | RDKit |
| Molar Refractivity | 91.61850000000003 | RDKit |
