ChemSpider 2D Image | (6S)-2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C21H28N2OS

(6S)-2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID98606834
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6S)-2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
(6S)-2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
(6S)-2-Amino-N-(4-méthylbenzyl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-N-[(4-methylphenyl)methyl]-, (6S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14683.58
ACD/KOC (pH 5.5): 33435.26
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14683.74
ACD/KOC (pH 7.4): 33435.63
Polar Surface Area: 83 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 311.6±3.0 cm3

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