Back to Search
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
Names and Synonyms:
1,8-Octanedithiol
1,8-Octanedithiol
1,8-Octamethylenedithiol
Identifiers:
SMILES:
SCCCCCCCCS
InChI:
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
Key Properties
Boiling Point
101 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.37 g/mol | CAS Common Chemistry |
| 178.366 g/mol | RDKit | |
| 178.084992576 g/mol | RDKit | |
| Boiling Point | 101 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.408000000000044 | RDKit |
