2,3-Bis(n-octylthio)-1,4-naphthalenedione
Basic information
- CAS
103049-97-4- Standard SMILES
CCCCCCCCSC1=C(SCCCCCCCC)C(=O)c2ccccc2C1=O- InChIKey
NHKODPLUMGYRPO-UHFFFAOYSA-N- Molecular formula
- C26H38O2S2
- Average molar mass
- 446.7 g/mol
- Monoisotopic mass
- 446.2313228
Names & identifiers
- Preferred name
- 2,3-Bis(n-octylthio)-1,4-naphthalenedione
- IUPAC
- 2,3-bis(octylsulfanyl)naphthalene-1,4-dione
- English name
- 2,3-Bis(n-octylthio)-1,4-naphthalenedione
- Molecular formula
- C26H38O2S2
- Molecular weight
- 446.71
Names & synonyms
2,3-Bis(n-octylthio)-1,4-naphthalenedione103049-97-42,3-bis(octylsulfanyl)naphthalene-1,4-dioneDTXSID10662996AKOS0158398871,4-Naphthalenedione, 2,3-bis(octylthio)-
Database identifiers
- CAS
103049-97-4- PubChem CID
- 45075145
- DTXSID
DTXSID10662996
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 16
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 507
Physicochemical properties
- Melting point
- 58 °C · 58 °C
- Boiling point
- 541.5 · 541.5±50.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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