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Molecule
Diphenyl Sulfide
CAS: 139-66-2 · C12H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 139-66-2
- Molecular Formula
- C12H10S
- Molecular Mass
- 186.28 g/mol
Identifiers
CAS Registry Number
139-66-2
SMILES
c1ccc(Sc2ccccc2)cc1
InChI Key
LTYMSROWYAPPGB-UHFFFAOYSA-N
InChI
InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Diphenyl Sulfide Synonym
- (Phenylsulfanyl)benzene Synonym
- Benzene, 1,1′-thiobis- Synonym
- Phenyl sulfide Synonym
- 1,1′-Thiobis[benzene] Synonym
- Diphenyl sulfide Synonym
- Diphenyl sulphide Synonym
- Diphenyl thioether Synonym
- Diphenyl monosulfide Synonym
- Diphenylmercaptan Synonym
- Phenylthiobenzene Synonym
- NSC 4568 Synonym
- Diphenylsulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.28 g/mol | CAS Common Chemistry |
| 186.279 g/mol | RDKit | |
| 188.165 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1136 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 296 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LTYMSROWYAPPGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.9 °C | CAS Common Chemistry |
| Name | Diphenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8378000000000023 | RDKit |
| 3.8378 | RDKit | |
| Molar Refractivity | 57.00700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.05032132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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Quick conversion
MW = 186.28 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
