Basic information
- CAS
64879-01-2- Standard SMILES
CCSC(c1ccc(OC)c(OC)c1)C(CCC(C)=O)[N+](=O)[O-]- InChIKey
SNWZMTVUYWMWFL-UHFFFAOYSA-N- Molecular formula
- C16H23NO5S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.12969401
Names & identifiers
- Preferred name
- 2-Hexanone, 6-(3,4-dimethoxyphenyl)-6-(ethylthio)-5-nitro-
- IUPAC
- 6-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-5-nitrohexan-2-one
Names & synonyms
64879-01-22-Hexanone, 6-(3,4-dimethoxyphenyl)-6-(ethylthio)-5-nitro-DTXSID304836656-(3,4-DIMETHOXYPHENYL)-6-(ETHYLSULFANYL)-5-NITROHEXAN-2-ONE
Database identifiers
- CAS
64879-01-2- PubChem CID
- 12276128
- DTXSID
DTXSID30483665
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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