Basic information
- CAS
20404-97-1- Standard SMILES
CC(=O)Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1- InChIKey
FEYDRETXYFWGJR-UHFFFAOYSA-N- Molecular formula
- C17H18N2O3S
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.10381361
Names & identifiers
- Preferred name
- Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-
- IUPAC
- N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
- English name
- N-[4-[1-[(4-Methylphenyl)thio]-2-nitroethyl]phenyl]acetamide
- Molecular formula
- C17H18N2O3S
- Molecular weight
- 330.4
Names & synonyms
20404-97-1BRN 27700314'-(2-Nitro-1-(p-tolylthio)ethyl)acetanilideU-3243ACETANILIDE, 4'-(2-NITRO-1-(p-TOLYLTHIO)ETHYL)-Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-RefChem:314841Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-(9CI)DTXSID80942570N-[4-[1-[(4-Methylphenyl)thio]-2-nitroethyl]phenyl]acetamideN-(4-{1-[(4-Methylphenyl)sulfanyl]-2-nitroethyl}phenyl)ethanimidic acidAcetamide, N-[4-[1-[(4-methylphenyl)thio]-2-nitroethyl]phenyl]-
Database identifiers
- CAS
20404-97-1- PubChem CID
- 30146
- DTXSID
DTXSID80942570- Nikkaji
- J55.339E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Melting point
- 161 · 161-164 °C
- Boiling point
- 551.5 · 551.5±50.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 7.66 · 7.66±0.58(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…