2,3-Bis(n-hexylthio)-1,4-naphthalenedione
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Basic information
- CAS
883516-16-3- Standard SMILES
CCCCCCSC1=C(SCCCCCC)C(=O)c2ccccc2C1=O- InChIKey
NAROQAYBHJKVTI-UHFFFAOYSA-N- Molecular formula
- C22H30O2S2
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.16872254
Names & identifiers
- Preferred name
- 2,3-Bis(n-hexylthio)-1,4-naphthalenedione
- IUPAC
- 2,3-bis(hexylsulfanyl)naphthalene-1,4-dione
- English name
- 2,3-BIS(N-HEXYLTHIO)-1,4-NAPHTHALENEDIONE
- Molecular formula
- C22H30O2S2
- Molecular weight
- 390.6
Names & synonyms
2,3-Bis(n-hexylthio)-1,4-naphthalenedione883516-16-32,3-bis(hexylsulfanyl)naphthalene-1,4-dioneAKOS0158399581,4-Naphthalenedione, 2,3-bis(hexylthio)-
Database identifiers
- CAS
883516-16-3- PubChem CID
- 26188719
Properties
Computed structural propertiesFilling in
- XLogP
- 7.6
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Boiling point
- 494.7 · 494.7±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±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
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Compound notes
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