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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 Weight:
136.28500000000003 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
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.28500000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.038042384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0162999999999998 | RDKit |
| molecular_mass | 136.29 g/mol | Legacy Database |
| cas-boiling-point | 108-109 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | SCCCCCS None | Legacy Database |
| cas-inchi | InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KMTUBAIXCBHPIZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,5-Pentanedithiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.557000000000016 | RDKit |
