ChemSpider 2D Image | (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID | C12H16O2S

(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

  • Molecular FormulaC12H16O2S
  • Average mass224.319 Da
  • Monoisotopic mass224.087097 Da
  • ChemSpider ID25056998
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-5-Phenyl-2-(sulfanylmethyl)pentanoic acid [ACD/IUPAC Name]
(2S)-5-Phenyl-2-(sulfanylmethyl)pentansäure [German] [ACD/IUPAC Name]
(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
Acide (2S)-5-phényl-2-(sulfanylméthyl)pentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, α-(mercaptomethyl)-, (αS)- [ACD/Index Name]
M5P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.7±27.9 °C
Index of Refraction: 1.559
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 46.73
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 197.3±3.0 cm3

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