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Molecule
1-(Hexadecylthio)Hexadecane
CAS: 3312-77-4 · C32H66S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3312-77-4
- Molecular Formula
- C32H66S
- Molecular Mass
- 482.95 g/mol
Identifiers
CAS Registry Number
3312-77-4
SMILES
CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC
InChI Key
OILQNNHOQFRDJH-UHFFFAOYSA-N
InChI
InChI=1S/C32H66S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Names and Synonyms
- 1-(Hexadecylthio)Hexadecane Systematic Name
- Hexadecane, 1-(hexadecylthio)- Synonym
- Hexadecyl sulfide Synonym
- Hexadecane, 1,1′-thiobis- Synonym
- 1-(Hexadecylthio)hexadecane Synonym
- Dihexadecyl sulfide Synonym
- Di-n-hexadecyl sulfide Synonym
- Dicetyl sulfide Synonym
- NSC 12044 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.95 g/mol | CAS Common Chemistry |
| 482.94700000000057 g/mol | RDKit | |
| 482.947 g/mol | RDKit | |
| 482.94 g/mol | chempirical lib | |
| Canonical SMILES | S(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H66S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OILQNNHOQFRDJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 1-(Hexadecylthio)hexadecane | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 30 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 12.682199999999979 | RDKit |
| 12.6822 | RDKit | |
| 13.33 | chempirical lib | |
| Molar Refractivity | 157.94899999999973 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 482.48852311200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 482.95 g/mol. Edit any field — others recompute live.
