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1,3-Dithiane
CAS: 505-23-7 | C4H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-23-7
Molecular Formula:
C4H8S2
Molecular Mass:
120.24 g/mol
Names and Synonyms:
1,3-Dithiane
1,3-Dithiane
m-Dithiane
m-Dithiane
1,3-Dithiacyclohexane
NSC 157830
Identifiers:
SMILES:
C1CSCSC1
InChI:
InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
Key Properties
Melting Point
54 °C
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 | 120.24 g/mol | CAS Common Chemistry |
| 120.242 g/mol | RDKit | |
| 120.006742256 g/mol | RDKit | |
| Canonical SMILES | S1CSCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQADWIOXOXRPLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1,3-Dithiane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.814 | RDKit |
| Molar Refractivity | 34.4 | RDKit |
