ChemSpider 2D Image | Ethyl (3S)-2-{[5-(methylsulfanyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate | C18H19NO3S2

Ethyl (3S)-2-{[5-(methylsulfanyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate

  • Molecular FormulaC18H19NO3S2
  • Average mass361.478 Da
  • Monoisotopic mass361.080627 Da
  • ChemSpider ID32821855
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-2-{[5-(Méthylsulfanyl)-2-thiényl]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-[[5-(methylthio)-2-thienyl]carbonyl]-, ethyl ester, (3S)- [ACD/Index Name]
Ethyl (3S)-2-{[5-(methylsulfanyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
Ethyl-(3S)-2-{[5-(methylsulfanyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]
(S)-ethyl 2-(5-(methylthio)thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
1254944-66-5 [RN]
SR 8278

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.49
ACD/KOC (pH 5.5): 4207.90
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.49
ACD/KOC (pH 7.4): 4207.90
Polar Surface Area: 100 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 272.6±5.0 cm3

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