ChemSpider 2D Image | {1-[(1S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydro-3-pyridinyl}acetic acid | C16H18ClNO4S

{1-[(1S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydro-3-pyridinyl}acetic acid

  • Molecular FormulaC16H18ClNO4S
  • Average mass355.836 Da
  • Monoisotopic mass355.064514 Da
  • ChemSpider ID59695374

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{1-[(1S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydro-3-pyridinyl}acetic acid [ACD/IUPAC Name]
{1-[(1S)-1-(2-Chlorphenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydro-3-pyridinyl}essigsäure [German] [ACD/IUPAC Name]
1,3(2H)-Pyridinediacetic acid, α1-(2-chlorophenyl)-5,6-dihydro-4-mercapto-, 1-methyl ester, (α1S)- [ACD/Index Name]
Acide {1-[(1S)-1-(2-chlorophényl)-2-méthoxy-2-oxoéthyl]-4-sulfanyl-1,2,5,6-tétrahydro-3-pyridinyl}acétique [French] [ACD/IUPAC Name]
Active Metabolite of Clopidogrel

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

Density: 1.4±0.1 g/cm3
Boiling Point: 513.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.6±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 90.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 44.99
ACD/KOC (pH 5.5): 269.12
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.86
Polar Surface Area: 106 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 258.2±5.0 cm3

Click to predict properties on the Chemicalize site


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