ChemSpider 2D Image | (6S)-6,8-Bis(benzylsulfanyl)octanoic acid | C22H28O2S2

(6S)-6,8-Bis(benzylsulfanyl)octanoic acid

  • Molecular FormulaC22H28O2S2
  • Average mass388.586 Da
  • Monoisotopic mass388.153076 Da
  • ChemSpider ID34990222

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-6,8-Bis(benzylsulfanyl)octanoic acid [ACD/IUPAC Name]
(6S)-6,8-Bis(benzylsulfanyl)octansäure [German] [ACD/IUPAC Name]
Acide (6S)-6,8-bis(benzylsulfanyl)octanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 6,8-bis[(phenylmethyl)thio]-, (6S)- [ACD/Index Name]
95809-78-2 [RN]
CPI-613
UNII-E76113IR49

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1840.46
ACD/KOC (pH 5.5): 4412.29
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 70.36
Polar Surface Area: 88 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 337.9±3.0 cm3

Click to predict properties on the Chemicalize site


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