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Molecule
Dihexyl Sulfide
CAS: 6294-31-1 · C12H26S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6294-31-1
- Molecular Formula
- C12H26S
- Molecular Mass
- 202.41 g/mol
Identifiers
CAS Registry Number
6294-31-1
SMILES
CCCCCCSCCCCCC
InChI Key
LHNRHYOMDUJLLM-UHFFFAOYSA-N
InChI
InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Dihexyl Sulfide Common Name
- Hexane, 1,1′-thiobis- Synonym
- Hexyl sulfide Synonym
- 1,1′-Thiobis[hexane] Synonym
- Dihexyl sulfide Synonym
- Di-n-hexyl sulfide Synonym
- 7-Thiatridecane Synonym
- SFI 6R Synonym
- NSC 9287 Synonym
- Dihexyl thioether Synonym
- 1-Hexylsulfanylhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.41 g/mol | CAS Common Chemistry |
| 202.40699999999993 g/mol | RDKit | |
| 202.407 g/mol | RDKit | |
| 202.4 g/mol | chempirical lib | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | S(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LHNRHYOMDUJLLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihexyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.880200000000005 | RDKit |
| 4.8802 | RDKit | |
| Molar Refractivity | 65.60900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.175521832 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 = 202.41 g/mol. Edit any field — others recompute live.
