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Molecule
Triphenylphosphine Sulfide
CAS: 3878-45-3 · C18H15PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3878-45-3
- Molecular Formula
- C18H15PS
- Molecular Mass
- 294.36 g/mol
Identifiers
CAS Registry Number
3878-45-3
SMILES
S=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
VYNGFCUGSYEOOZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Names and Synonyms
- Triphenylphosphine Sulfide Synonym
- Phosphine sulfide, triphenyl- Synonym
- Triphenylphosphine sulfide Synonym
- Triphenylphosphine monosulfide Synonym
- NSC 62216 Synonym
- Triphenyl(thioxo)phosphine Synonym
- Triphenylphophine sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.36 g/mol | CAS Common Chemistry |
| 294.359 g/mol | RDKit | |
| 294.352 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.246 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphenylphosphine_sulfide | CAS Common Chemistry |
| Canonical SMILES | S=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=VYNGFCUGSYEOOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Triphenylphosphine sulfide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.442400000000002 | RDKit |
| 3.4424 | RDKit | |
| Molar Refractivity | 92.51300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 294.06320811 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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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Quick conversion
MW = 294.36 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
