Found 1 result

Search term: 57643629 (Found by CSID)
ChemSpider 2D Image | (S)-alyssin | C7H13NOS2

(S)-alyssin

  • Molecular FormulaC7H13NOS2
  • Average mass191.314 Da
  • Monoisotopic mass191.043854 Da
  • ChemSpider ID57643629

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-alyssin
167963-04-4 [RN]
1-Isothiocyanato-5-(methylsulfinyl)pentan [German] [ACD/IUPAC Name]
1-Isothiocyanato-5-(methylsulfinyl)pentane [ACD/IUPAC Name]
1-Isothiocyanato-5-(méthylsulfinyl)pentane [French] [ACD/IUPAC Name]
Pentane, 1-isothiocyanato-5-(methylsulfinyl)- [ACD/Index Name]
1-isothiocyanato-5-[(S)-methylsulfinyl]pentane
ALYSSIN, (S)-
Pentane, 1-isothiocyanato-5-(methylsulfinyl)-, (S)-

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

CXL9G98TPI [DBID]
UNII:CXL9G98TPI [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.4±23.2 °C
Index of Refraction: 1.558
Molar Refractivity: 53.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 183.58
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 183.58
Polar Surface Area: 81 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 166.8±7.0 cm3

Click to predict properties on the Chemicalize site


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