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Molecule
1,8-Octanedithiol
CAS: 1191-62-4 · C8H18S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1191-62-4
- Molecular Formula
- C8H18S2
- Molecular Mass
- 178.37 g/mol
Identifiers
CAS Registry Number
1191-62-4
SMILES
SCCCCCCCCS
InChI Key
PGTWZHXOSWQKCY-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
Names and Synonyms
- 1,8-Octanedithiol Systematic Name
- 1,8-Octanedithiol Synonym
- 1,8-Octamethylenedithiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.37 g/mol | CAS Common Chemistry |
| 178.366 g/mol | RDKit | |
| 178.352 g/mol | chempirical lib | |
| Canonical SMILES | SCCCCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGTWZHXOSWQKCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Octanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1866000000000025 | RDKit |
| 3.1866 | RDKit | |
| Molar Refractivity | 55.408000000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.084992576 g/mol | RDKit |
| Boiling Point | 101 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 178.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S2.
