ChemSpider 2D Image | (2S)-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylpropanoic acid | C18H17NO3S2

(2S)-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylpropanoic acid

  • Molecular FormulaC18H17NO3S2
  • Average mass359.462 Da
  • Monoisotopic mass359.064972 Da
  • ChemSpider ID32809673

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[(6-éthoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(6-ethoxy-2-benzothiazolyl)thio]-α-methyl-, (αS)- [ACD/Index Name]
79071-15-1 [RN]
Tazasubrate
UNII-6SGF1AP698

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.3±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 6.99
ACD/KOC (pH 5.5): 23.37
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.53
Polar Surface Area: 113 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 263.1±5.0 cm3

Click to predict properties on the Chemicalize site


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