1,3-dithiol-2-one
- Iupac Name：1,3-dithiol-2-one
- CAS No.: 2314-40-1
- Molecular Weight：118.17738
- Modify Date.: 2023-02-11 05:49
1. Names and Identifiers
- 1.1 Name
- 1,3-dithiol-2-one
- 1.2 Synonyms
1,2-Ethenedithiol, cyclic carbonate 1,2-Ethenedithiol, cyclicdithiocarbonate 1,3-dithiole-2-one Carbonicacid, dithio-, cyclic S,S-vinyleneester (7CI,8CI) Isodithione
- 1.3 CAS No.
- 2314-40-1
- 1.4 CID
- 137541
- 1.5 Molecular Formula
- C3H2OS2 (isomer)
- 1.6 Inchi
- InChI=1S/C3H2OS2/c4-3-5-1-2-6-3/h1-2H
- 1.7 InChIkey
- FWLLWHCFLMXGDG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CSC(=O)S1
- 1.9 Isomers Smiles
- C1=CSC(=O)S1
2. Properties
- 2.1 Density
- 1.525
- 2.1 Boiling point
- 234.5°Cat760mmHg
- 2.1 Refractive index
- 1.698
- 2.1 Flash Point
- 112.4°C
- 2.1 PSA
- 73.55000
- 2.1 logP
- 0.97 (Predicted)
3. 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
4. Computational chemical data
- Molecular Weight: 118.17738g/mol
- Molecular Formula: C3H2OS2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.4
- Exact Mass: 117.95470703
- Monoisotopic Mass: 117.95470703
- Complexity: 87
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 67.7
- Heavy Atom Count: 6
- 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: AAADcQBAIABgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgQAAAAAAACEQACAAAAAAAiIAAACAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Recommended Suppliers
-
- Tel:+86-(21)-5175-2788, 5175-2786
6. Realated Product Infomation
-
3326-88-3
3H-1,2-Dithiol-3-one
-
934-31-6
4,5-DICYANO-1,3-DITHIOL-2-ONE
-
74962-29-1
4,5-ETHYLENEDITHIO-1,3-DITHIOL-2-ONE
-
85720-62-3
4,5-METHYLENEDITHIO-1,3-DITHIOL-2-ONE
-
49675-88-9
4,5-dimethyl-1,3-dithiol-2-one
-
61485-46-9
4,5-BIS(METHYLTHIO)-1,3-DITHIOL-2-ONE
-
158871-28-4
4,5-BIS(2-CYANOETHYLTHIO)-1,3-DITHIOL-2-ONE
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