HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,3-Dithiolane
1,3-DITHIOLANE · 1,3-Dithiolane 97% · 1,3-Dithiolane,99% · 1,3-Dithiacyclopentane
Identifiers & Physical Properties
| CAS No. | 4829-04-3 |
|---|---|
| Molecular formula | C3H6S2 |
| Average molar mass | 106.21 g/mol |
| Monoisotopic mass | 105.99109219 g/mol |
| SMILES | C1CSCS1 |
| InChIKey | IMLSAISZLJGWPP-UHFFFAOYSA-N |
| PubChem CID | 20970 |
| ChEBI | CHEBI:38079 |
| DTXSID | DTXSID90197473 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 50.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 5 |
| Formal charge | 0 |
| Complexity | 24.1 |
| Chemical classes | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Schoenflies notation |
| Physical Description | Colorless liquid with a stench[Alfa Aesar MSDS] |
| Melting point | -50°C |
| Boiling point | 183 °C (lit.) |
| Density | 1.235 g/mL at 25 °C (lit.) |
| Refractive index | 1.599 |
| Flash point | 68°C |
| Physical state | liquid |
| Odor | at 0.10 % in dipropylene glycol. sweet sulfurous onion |
| Odor type | sulfurous |
| Specific heat capacity | Cp(gas): 0.8 J/(g·K), at 25℃ |
| BRN | 102455 |
| InChI | 1S/C3H6S2/c1-2-5-3-4-1/h1-3H2 |
| InChIKey | IMLSAISZLJGWPP-UHFFFAOYSA-N |
| SMILES | C1CSCS1 |
| LogP (partition coefficient) | 0.555 (est) |
| CAS DataBase Reference | 4829-04-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 341G58G6YL |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| Safety statements (S) | 23-24/25 |
| UN transport number | 3334 |
| Water hazard class (WGK) | 3 |
| RTECS number | JP0511000 |
| Customs code | 2934999090 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| Hazards summary | May cause irritation[Alfa Aesar MSDS] |
|---|---|
| Water hazard class (WGK) | 3 |
| RTECS number | JP0511000 |
| UN transport number | 3334 |
| Customs code | 2934999090 |
| Safety statements (S) | 23-24/25 |
| Storage class | 10 - Combustible liquids |
Applications & Uses
Uses
1,3-Dithiolane ,a sulfur containing heterocyclic building block, is a cyclic thioether. Fragmentation modes of 1,3-oxathiolane under electron-impact have been investigated.
General Description
1,3-Dithiolane ,a sulfur containing heterocyclic building block, is a cyclic thioether. Fragmentation modes of 1,3-oxathiolane under electron-impact have been investigated.