CID 138550935
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Basic information
- CAS
396094-85-2- Standard SMILES
Cc1ccc([S@@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1- InChIKey
DAFPBDIGMMUDMU-FQRUVTKNSA-N- Molecular formula
- C22H19NO2S
- Average molar mass
- 361.5 g/mol
- Monoisotopic mass
- 361.11365002
Names & identifiers
- Preferred name
- CID 138550935
- IUPAC
- (4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
- English name
- Oxazole, 4,5-dihydro-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-, (4S)-
- Molecular formula
- C22H19NO2S
- Molecular weight
- 361.46
Names & synonyms
396094-85-2(S)-4-Phenyl-2-(2-((R)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazoleC22H19NO2SSCHEMBL20906480MFCD34645997F72953(4S)-4-phenyl-2-[2-[(R)-p-tolylsulfinyl]phenyl]-4,5-dihydrooxazole(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazoleOxazole, 4,5-dihydro-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-, (4S)-
Database identifiers
- CAS
396094-85-2- PubChem CID
- 138550935
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 57.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Boiling point
- 571.3 · 571.3±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 2.99 · 2.99±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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