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Molecule
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
Identifiers
CAS Registry Number
83846-85-9
SMILES
Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChI Key
DBHQYYNDKZDVTN-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Benzoyl-4′-Methyldiphenyl Sulfide Synonym
- Methanone, [4-[(4-methylphenyl)thio]phenyl]phenyl- Synonym
- [4-[(4-Methylphenyl)thio]phenyl]phenylmethanone Synonym
- Quantacure BMS Synonym
- 4-Benzoyl-4′-methyldiphenyl sulfide Synonym
- Kayacure BMS Synonym
- Phenyl (p-tolylthio)phenyl ketone Synonym
- 4-(4-Methylphenylthio)benzophenone Synonym
- 4-(p-Tolylthio)benzophenone Synonym
- 4-(4-Tolylthio)benzophenone Synonym
- 4-Benzoyl-4′-methyldiphenyl thioether Synonym
- Speedcure BMS Synonym
- SB-PI 705 Synonym
- Runtecure 1030 Synonym
- Lunacure BMS Synonym
- BMS Synonym
- Chemcure BMS Synonym
- [4-(4-Methylphenyl)sulfanylphenyl]-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.41 g/mol | CAS Common Chemistry |
| 304.41400000000004 g/mol | RDKit | |
| 304.414 g/mol | RDKit | |
| 306.3 g/mol | chempirical lib | |
| 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 |
| 5.3772 | RDKit | |
| Molar Refractivity | 91.61850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 304.092186132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 304.41 g/mol. Edit any field — others recompute live.
