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1,3-Dithiolane
CAS: 4829-04-3 | C3H6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4829-04-3
Molecular Formula:
C3H6S2
Molecular Weight:
106.215 g/mol
Names and Synonyms:
1,3-Dithiolane
1,3-Dithiolane
1,3-Dithiacyclopentane
Dithiolane
NSC 193357
Identifiers:
SMILES:
C1CSCS1
InChI:
InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 106.22 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| cas-boiling-point | 175 °C None | Legacy Database |
| cas-canonical-smile | S1CSCC1 None | Legacy Database |
| cas-density | 1.259 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IMLSAISZLJGWPP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -50 °C None | Legacy Database |
| cas-name | 1,3-Dithiolane None | Legacy Database |
| LogP | 1.4239 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.215 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.991092192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.782999999999994 | RDKit |
