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1,5-Pentanedithiol
CAS: 928-98-3 | C5H12S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-98-3
Molecular Formula:
C5H12S2
Molecular Mass:
136.29 g/mol
Names and Synonyms:
1,5-Pentanedithiol
1,5-Pentanedithiol
1,5-Dimercaptopentane
NSC 51699
1,5-Dithiolpentane
Identifiers:
SMILES:
SCCCCCS
InChI:
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
Key Properties
Boiling Point
108-109 °C @ Press: 15 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 | 136.29 g/mol | CAS Common Chemistry |
| 136.28500000000003 g/mol | RDKit | |
| 136.038042384 g/mol | RDKit | |
| Boiling Point | 108-109 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | SCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMTUBAIXCBHPIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Pentanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0162999999999998 | RDKit |
| Molar Refractivity | 41.557000000000016 | RDKit |
