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Molecule
Dicyclohexyl Disulfide
CAS: 2550-40-5 · C12H22S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2550-40-5
- Molecular Formula
- C12H22S2
- Molecular Mass
- 230.44 g/mol
Identifiers
CAS Registry Number
2550-40-5
SMILES
C1CCC(SSC2CCCCC2)CC1
InChI Key
ODHAQPXNQDBHSH-UHFFFAOYSA-N
InChI
InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
Names and Synonyms
- Dicyclohexyl Disulfide Synonym
- Disulfide, dicyclohexyl Synonym
- Cyclohexyl disulfide Synonym
- Dicyclohexyl disulfide Synonym
- Bis(cyclohexyl) disulfide Synonym
- (Cyclohexyldisulfanyl)cyclohexane Synonym
- 1,2-Dicyclohexyldisulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.44 g/mol | CAS Common Chemistry |
| 230.44199999999992 g/mol | RDKit | |
| 230.442 g/mol | RDKit | |
| 230.428 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0457 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 100 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | S(SC1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODHAQPXNQDBHSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-130 °C | CAS Common Chemistry |
| Name | Dicyclohexyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.033200000000004 | RDKit |
| 5.0332 | RDKit | |
| Molar Refractivity | 68.92800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.116292704 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
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MW = 230.44 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
