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Molecule
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 Mass
- 106.22 g/mol
Identifiers
CAS Registry Number
4829-04-3
SMILES
C1CSCS1
InChI Key
IMLSAISZLJGWPP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
Names and Synonyms
- 1,3-Dithiolane Synonym
- 1,3-Dithiolane Synonym
- 1,3-Dithiacyclopentane Synonym
- Dithiolane Synonym
- NSC 193357 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.22 g/mol | CAS Common Chemistry |
| 106.215 g/mol | RDKit | |
| 106.201 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.259 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | S1CSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMLSAISZLJGWPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | 1,3-Dithiolane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.4239 | RDKit |
| Molar Refractivity | 29.782999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.991092192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 106.22 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
