5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione
Basic information
- CAS
16101-90-9- Standard SMILES
S=c1ssc(S)c1-c1ccccc1- InChIKey
AQMVADRHHHVXAA-UHFFFAOYSA-N- Molecular formula
- C9H6S4
- Average molar mass
- 242.4 g/mol
- Monoisotopic mass
- 241.93523489
Names & identifiers
- Preferred name
- 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione
- IUPAC
- 4-phenyl-5-sulfanyldithiole-3-thione
- English name
- 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione
- Molecular formula
- C9H6S4
- Molecular weight
- 242.4
Names & synonyms
16101-90-95-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione4-phenyl-5-sulfanyldithiole-3-thione4-Phenyl-5-sulfanyl-3H-1,2-dithiole-3-thioneMFCD000523223H-1,2-Dithiole-3-thione,5-mercapto-4-phenyl-SCHEMBL5502718CHEMBL1173196DTXSID20384213AKOS0159087034-phenyl-5-sulfanyl-dithiole-3-thioneAS-9138
Show more names
4-Phenyl-5-thio-3H-1,2-dithiole-3-thione5-MERCAPTO-4-PHENYL-1,2-DITHIOLE-3-THIONE3H-1,2-Dithiole-3-thione, 5-mercapto-4-phenyl-5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione, 4-Phenyl-5-sulphanyl-3H-1,2-dithiole-3-thione, 3-Oxo-4-phenyl-5-sulphanyl-3H-1,2-dithiole
CS-0447583
Database identifiers
- CAS
16101-90-9- PubChem CID
- 2801099
- DTXSID
DTXSID20384213- ChEMBL
CHEMBL1173196- Nikkaji
- J752.054I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 153 °C · 153 °C
- Boiling point
- 387.5 · 387.5±52.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 4.12 · 4.12±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P304+P340-P305+P351+P338
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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