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Molecule
1,6-Hexanedithiol
CAS: 1191-43-1 · C6H14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1191-43-1
- Molecular Formula
- C6H14S2
- Molecular Mass
- 150.31 g/mol
Identifiers
CAS Registry Number
1191-43-1
SMILES
SCCCCCCS
InChI Key
SRZXCOWFGPICGA-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Names and Synonyms
- 1,6-Hexanedithiol Systematic Name
- 1,6-Hexanedithiol Synonym
- 1,6-Dimercaptohexane Synonym
- 1,6-Hexanedimercaptan Synonym
- 1,6-Hexamethylenedithiol Synonym
- NSC 29031 Synonym
- NSC 403684 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.31 g/mol | CAS Common Chemistry |
| 150.312 g/mol | RDKit | |
| 150.298 g/mol | chempirical lib | |
| Canonical SMILES | SCCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SRZXCOWFGPICGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.5-30.5 °C | CAS Common Chemistry |
| Name | 1,6-Hexanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.406400000000001 | RDKit |
| 2.4064 | RDKit | |
| Molar Refractivity | 46.174000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.053692448 g/mol | RDKit |
| Boiling Point | 137-138 °C @ 0.9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 150.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S2.
