4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE
- Iupac Name：S-(5-benzoylsulfanyl-2-sulfanylidene-1,3-dithiol-4-yl) benzenecarbothioate
- CAS No.: 68494-08-6
- Molecular Weight：406.565
- Modify Date.: 2022-11-23 15:05
1. Names and Identifiers
- 1.1 Name
- 4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE
- 1.2 Synonyms
4,5-Bis(benzoylthio)-1,3-dithiol-2-thione RARECHEM AR PA 0054 S-[5-(BENZOYLTHIO)-2-THIOXO-1,3-DITHIOL-4-YL] BENZENECARBOTHIOATE
- 1.3 CAS No.
- 68494-08-6
- 1.4 CID
- 364673
- 1.5 Molecular Formula
- C17H10O2S5 (isomer)
- 1.6 Inchi
- InChI=1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H
- 1.7 InChIkey
- YQZPSSPUVUGQQS-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C(=O)SC2=C(SC(=S)S2)SC(=O)C3=CC=CC=C3
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C(=O)SC2=C(SC(=S)S2)SC(=O)C3=CC=CC=C3
2. Properties
- 2.1 Density
- 1.55
- 2.1 Melting point
- 139-143 °C
- 2.1 Boiling point
- 512.1°C at 760 mmHg
- 2.1 Refractive index
- 1.797
- 2.1 Flash Point
- 263.5°C
- 2.1 Precise Quality
- 405.92800
- 2.1 PSA
- 173.31000
- 2.1 logP
- 6.40410
- 2.1 Appearance
- Light yellow to Brown powder to crystal
3. Safety and Handling
- 3.1 Safety Statements
- 22-24/25
- 3.1 RIDADR
- UN 3335 9
- 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
68494-08-6Total: 9 Synthesis Route
8. Computational chemical data
- Molecular Weight: 406.565g/mol
- Molecular Formula: C17H10O2S5
- Compound Is Canonicalized: True
- XLogP3-AA: 6.3
- Exact Mass: 405.92843543
- Monoisotopic Mass: 405.92843543
- Complexity: 499
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 167
- Heavy Atom Count: 24
- 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: AAADccB4MABwAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAGgQAAAAADACA2AAwAIAAAAiMAiBSAAACAQAkABAIiAEAAMgIIDKgFRCAIQAggAAIiYcIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Recommended Suppliers
-
- Products:Chemical products
- Tel:86-571-88938639
- Email:sales-gc@dycnchem.com
-
- Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
- Tel:86-21-61723543
-
- Tel:021-67121386 800-988-0390
-
- Products:Pigment and paint chemicals,Detergent chemicals,Acid chemicals,Alcohols chemicals,Agricultural fertilizer,plastic raw material,non-ferrous Metals,used cooking oil,etc.
- Tel:86-411-39074598
-
10. Realated Product Infomation
-
82504-65-2
4,5-BIS(BENZOYLTHIO)-1,2-DITHIOL-3-THIONE
-
49638-64-4
4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE
-
132765-35-6
4,5-BIS(2-CYANOETHYLTHIO)-1,3-DITHIOL-2-THIONE
-
15481-47-7
bis(benzoylthio)dioctylstannane
-
930-35-8
1,3-DITHIOLE-2-THIONE
-
120141-26-6
DIMETHYLDIOCTADECYLAMMONIUM BIS(1,3-DITHIOLE-2-THIONE-4,5-DITHIOLATO)AURATE(III)
-
534-25-8
3H-1,2-DITHIOLE-3-THIONE
skype
13YRS
