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Molecule
1,1′-Thiobis[Decane]
CAS: 693-83-4 · C20H42S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-83-4
- Molecular Formula
- C20H42S
- Molecular Mass
- 314.62 g/mol
Identifiers
CAS Registry Number
693-83-4
SMILES
CCCCCCCCCCSCCCCCCCCCC
InChI Key
RKYMVQJWYYOIJB-UHFFFAOYSA-N
InChI
InChI=1S/C20H42S/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Names and Synonyms
- 1,1′-Thiobis[Decane] Systematic Name
- Decane, 1,1′-thiobis- Synonym
- Decyl sulfide Synonym
- 1,1′-Thiobis[decane] Synonym
- Didecyl sulfide Synonym
- Di-n-decyl sulfide Synonym
- Di-n-decyl thioether Synonym
- NSC 408645 Synonym
- Didecyl thioether Synonym
- 1-Decylsulfanyldecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.62 g/mol | CAS Common Chemistry |
| 314.6230000000001 g/mol | RDKit | |
| 314.623 g/mol | RDKit | |
| 314.616 g/mol | chempirical lib | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8527 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S(CCCCCCCCCC)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H42S/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RKYMVQJWYYOIJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27-27.5 °C | CAS Common Chemistry |
| Name | 1,1′-Thiobis[decane] | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.001000000000008 | RDKit |
| 8.001 | RDKit | |
| 8.65 | chempirical lib | |
| Molar Refractivity | 102.54500000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 314.300722344 g/mol | RDKit |
| Boiling Point | 206 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 314.62 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
