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Molecule
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 Mass
- 120.24 g/mol
Identifiers
CAS Registry Number
505-29-3
SMILES
C1CSCCS1
InChI Key
LOZWAPSEEHRYPG-UHFFFAOYSA-N
InChI
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
Names and Synonyms
- 1,4-Dithiane Synonym
- 1,4-Dithiane Synonym
- p-Dithiane Synonym
- 1,4-Dithiin, tetrahydro- Synonym
- 1,4-Dithiacyclohexane Synonym
- NSC 24178 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.24 g/mol | CAS Common Chemistry |
| 120.24199999999999 g/mol | RDKit | |
| 120.242 g/mol | RDKit | |
| 120.228 g/mol | chempirical lib | |
| Boiling Point | 199.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1CCSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.3 °C | CAS Common Chemistry |
| Name | 1,4-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 | 1.4664 | RDKit |
| Molar Refractivity | 34.65 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.006742256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 120.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8S2.
