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Molecule
1,10-Decanedithiol
CAS: 1191-67-9 · C10H22S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1191-67-9
- Molecular Formula
- C10H22S2
- Molecular Mass
- 206.42 g/mol
Identifiers
CAS Registry Number
1191-67-9
SMILES
SCCCCCCCCCCS
InChI Key
UOQACRNTVQWTFF-UHFFFAOYSA-N
InChI
InChI=1S/C10H22S2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2
Names and Synonyms
- 1,10-Decanedithiol Systematic Name
- 1,10-Decanedithiol Synonym
- 1,10-Dimercaptodecane Synonym
- NSC 9486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.42 g/mol | CAS Common Chemistry |
| 206.406 g/mol | chempirical lib | |
| Canonical SMILES | SCCCCCCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C10H22S2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOQACRNTVQWTFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 1,10-Decanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.966800000000003 | RDKit |
| 3.9668 | RDKit | |
| Molar Refractivity | 64.64200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 206.116292704 g/mol | RDKit |
| Boiling Point | 165-166 °C @ 15 Torr | CAS Common Chemistry |
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 = 206.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22S2.
