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1,4-Dithiane
CAS: 505-29-3 | C4H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-29-3
Molecular Formula:
C4H8S2
Molecular Weight:
120.24199999999999 g/mol
Names and Synonyms:
1,4-Dithiane
1,4-Dithiane
p-Dithiane
1,4-Dithiin, tetrahydro-
1,4-Dithiacyclohexane
NSC 24178
Identifiers:
SMILES:
C1CSCCS1
InChI:
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.24199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.006742256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4664 | RDKit |
| molecular_mass | 120.24 g/mol | Legacy Database |
| cas-boiling-point | 199.5 °C None | Legacy Database |
| cas-canonical-smile | S1CCSCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 112.3 °C None | Legacy Database |
| cas-name | 1,4-Dithiane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.65 | RDKit |
