ChemSpider 2D Image | Sunagrel | C25H32N2O2S

Sunagrel

  • Molecular FormulaC25H32N2O2S
  • Average mass424.599 Da
  • Monoisotopic mass424.218445 Da
  • ChemSpider ID28528199

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-1-(4-{(1S,2R)-1-Hydroxy-1-[4-(isopropylsulfanyl)phenyl]-2-propanyl}-1-piperazinyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-{(1S,2R)-1-Hydroxy-1-[4-(isopropylsulfanyl)phenyl]-2-propanyl}-1-piperazinyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-{(1S,2R)-1-Hydroxy-1-[4-(isopropylsulfanyl)phényl]-2-propanyl}-1-pipérazinyl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
1975R2L77E
2-Propen-1-one, 1-[4-[(1R,2S)-2-hydroxy-1-methyl-2-[4-[(1-methylethyl)thio]phenyl]ethyl]-1-piperazinyl]-3-phenyl-, (2E)- [ACD/Index Name]
Sunagrel [INN]
UNII:1975R2L77E

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5567 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 625.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 122.62
ACD/KOC (pH 5.5): 732.63
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 474.74
ACD/KOC (pH 7.4): 2836.57
Polar Surface Area: 69 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 358.8±5.0 cm3

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