ChemSpider 2D Image | S-[3-(Cyclopentylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl] (4-chlorophenyl)ethanethioate | C31H33ClN2O2S

S-[3-(Cyclopentylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl] (4-chlorophenyl)ethanethioate

  • Molecular FormulaC31H33ClN2O2S
  • Average mass533.124 Da
  • Monoisotopic mass532.195129 Da
  • ChemSpider ID2369679

More details:

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

Benzeneethanethioic acid, 4-chloro-, S-[3-(cyclopentylmethyl)-4,6-dihydro-4-oxospiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-2-yl] ester [ACD/Index Name]
S-[3-(Cyclopentylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl] (4-chlorophenyl)ethanethioate [ACD/IUPAC Name]
S-[3-(CYCLOPENTYLMETHYL)-4-OXOSPIRO[6H-BENZO[H]QUINAZOLINE-5,1'-CYCLOHEXANE]-2-YL] 2-(4-CHLOROPHENYL)ETHANETHIOATE

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

BAS 00690728 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.9±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 151.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 7.75
ACD/BCF (pH 5.5): 456109.44
ACD/KOC (pH 5.5): 391141.41
ACD/LogD (pH 7.4): 7.75
ACD/BCF (pH 7.4): 456109.44
ACD/KOC (pH 7.4): 391141.41
Polar Surface Area: 75 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 399.1±7.0 cm3

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