2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
Basic information
- CAS
17058-53-6- Standard SMILES
O=C1C=C(Sc2ccccc2)C(=O)C=C1Sc1ccccc1- InChIKey
CQBMMTIVMOJHSO-UHFFFAOYSA-N- Molecular formula
- C18H12O2S2
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.02787197
Names & identifiers
- Preferred name
- 2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
- IUPAC
- 2,5-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- English name
- 2,5-Bis(phenylthio)-1,4-benzoquinone
- Molecular formula
- C18H12O2S2
- Molecular weight
- 324.42
Names & synonyms
2,5-Bis(phenylthio)-p-benzoquinoneUSAF PD-182,5-Bis(phenylthio)benzoquinonep-Benzoquinone, 2,5-bis(phenylthio)-IYZ9ZT78ZUNSC 406552BRN 33678502,5-Cyclohexadiene-1,4-dione, 2,5-bis(phenylthio)-UNII-IYZ9ZT78ZUNSC-4065522,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dioneDTXSID30168884
Show more names
3-08-00-03353 (Beilstein Handbook Reference)RefChem:197405DTXCID30913752,5-Cyclohexadiene-1,4-dione, 2,5-bis(phenylthio)-(9CI)17058-53-62,5-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione2,5-Bis(phenylthio)-1,4-benzoquinoneNSC406552
Database identifiers
- CAS
17058-53-6- PubChem CID
- 86928
- DTXSID
DTXSID30168884- ChEMBL
CHEMBL2087987- UNII
- IYZ9ZT78ZU
- Nikkaji
- J36.082A
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- FDA UNII
- 9 ZT78ZU · IYZ9ZT78ZU
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…