Back to Search
Molecule
P-Tolyl Disulfide
CAS: 103-19-5 · C14H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-19-5
- Molecular Formula
- C14H14S2
- Molecular Mass
- 246.40 g/mol
Identifiers
CAS Registry Number
103-19-5
SMILES
Cc1ccc(SSc2ccc(C)cc2)cc1
InChI Key
TZOVOULUMXXLOJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3
Names and Synonyms
- P-Tolyl Disulfide Synonym
- Disulfide, bis(4-methylphenyl) Synonym
- p-Tolyl disulfide Synonym
- Bis(4-methylphenyl) disulfide Synonym
- Bis(p-tolyl) disulfide Synonym
- Di-p-Tolyl disulfide Synonym
- 4-Methylphenyl disulfide Synonym
- Biodylon Synonym
- Kresulfin Synonym
- Di-4-tolyl disulfide Synonym
- Bis(4-tolyl) disulfide Synonym
- Bis(p-methylphenyl) disulfide Synonym
- NSC 994 Synonym
- NSC 677466 Synonym
- Bis(4-methylphenyl)disulfane Synonym
- Di-(para-methylphenyl)disulfide Synonym
- Di(4-methylphenyl) disulfide Synonym
- 1,2-Di-p-tolyldisulfane Synonym
- 1-Methyl-4-[(4-methylphenyl)disulfanyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.4 g/mol | RDKit | |
| 248.279 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ 111.0 °C | CAS Common Chemistry | |
| Boiling Point | 210-215 °C | CAS Common Chemistry |
| Canonical SMILES | S(SC1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZOVOULUMXXLOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | p-Tolyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.102840000000003 | RDKit |
| 5.1028 | RDKit | |
| Molar Refractivity | 74.07200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 246.053692448 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 = 246.40 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14S2.
