4,5-ETHYLENEDITHIO-1,3-DITHIOLE-2-THIONE
- Iupac Name：5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
- CAS No.: 59089-89-3
- Molecular Weight：224.387
- Modify Date.: 2022-11-24 20:54
1. Names and Identifiers
- 1.1 Name
- 4,5-ETHYLENEDITHIO-1,3-DITHIOLE-2-THIONE
- 1.2 Synonyms
2,5,7,9-Tetrathiabicyclo[4.3.0]nona-1(6)-ene-8-thione 4,5-ETHYLENEDITHIO-1,3-DITHIOL-2-THIONE 5,6-DIHYDRO[1,3]DITHIOLO[4,5-B][1,4]DITHIINE-2-THIONE 5,6-Dihydro-1,3-dithiolo[4,5-b][1,4]dithiin-2-thione AKOS 92829 Ethylenedithiodithiolethione RARECHEM AR PA 0059
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- 1.3 CAS No.
- 59089-89-3
- 1.4 CID
- 360963
- 1.5 Molecular Formula
- C5H4S5 (isomer)
- 1.6 Inchi
- InChI=1S/C5H4S5/c6-5-9-3-4(10-5)8-2-1-7-3/h1-2H2
- 1.7 InChIkey
- LFPIFRGVCYRUEO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CSC2=C(S1)SC(=S)S2
- 1.9 Isomers Smiles
- C1CSC2=C(S1)SC(=S)S2
2. Properties
- 2.1 Density
- 1.74
- 2.1 Melting point
- 123-126 °C(lit.)
- 2.1 Boiling point
- 359°C at 760 mmHg
- 2.1 Refractive index
- 1.896
- 2.1 Flash Point
- 170.9°C
- 2.1 Precise Quality
- 223.89200
- 2.1 PSA
- 139.17000
- 2.1 logP
- 3.73690
- 2.1 Appearance
- Light yellow to Brown powder to crystal
3. Safety and Handling
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
59089-89-3Total: 13 Synthesis Route
7. Computational chemical data
- Molecular Weight: 224.387g/mol
- Molecular Formula: C5H4S5
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 223.89165600
- Monoisotopic Mass: 223.89165600
- Complexity: 186
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 133
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBgAABwAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEgAAAAAGAQAAAAAAACEQACAAAAAAAiEAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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9. Realated Product Infomation
-
74962-29-1
4,5-ETHYLENEDITHIO-1,3-DITHIOL-2-ONE
-
930-35-8
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-
534-25-8
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-
70800-59-8
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-
68494-08-6
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-
49638-64-4
4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE
-
127198-67-8
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