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Molecule
Dioctyl Sulfide
CAS: 2690-08-6 · C16H34S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2690-08-6
- Molecular Formula
- C16H34S
- Molecular Mass
- 258.51 g/mol
Identifiers
CAS Registry Number
2690-08-6
SMILES
CCCCCCCCSCCCCCCCC
InChI Key
LOXRGHGHQYWXJK-UHFFFAOYSA-N
InChI
InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Names and Synonyms
- Dioctyl Sulfide Common Name
- Octane, 1,1′-thiobis- Synonym
- Octyl sulfide Synonym
- 1,1′-Thiobis[octane] Synonym
- Dioctyl sulfide Synonym
- Dioctyl thioether Synonym
- Di-n-octyl sulfide Synonym
- Bis(1-octyl) sulfide Synonym
- Di-n-octyl thioether Synonym
- 1-(1-Octylthio)octane Synonym
- NSC 65459 Synonym
- 1-Octylsulfanyloctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.51 g/mol | CAS Common Chemistry |
| 258.5149999999999 g/mol | RDKit | |
| 258.515 g/mol | RDKit | |
| 258.508 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8442 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOXRGHGHQYWXJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dioctyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.440600000000007 | RDKit |
| 6.4406 | RDKit | |
| Molar Refractivity | 84.07700000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 258.238122088 g/mol | RDKit |
| Boiling Point | 180 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 258.51 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
