ChemSpider 2D Image | (E)-Octotiamine | C23H36N4O5S3

(E)-Octotiamine

  • Molecular FormulaC23H36N4O5S3
  • Average mass544.751 Da
  • Monoisotopic mass544.184753 Da
  • ChemSpider ID2298574
  • Double-bond stereo - Double-bond stereo


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

(E)-Octotiamine
137-86-0 [RN]
6-(Acétylsulfanyl)-8-{[(2E)-2-{[(4-amino-2-méthyl-5-pyrimidinyl)méthyl](formyl)amino}-5-hydroxy-2-pentén-3-yl]disulfanyl}octanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(acetylsulfanyl)-8-{[(2E)-2-{[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-hydroxy-2-penten-3-yl]disulfanyl}octanoate [ACD/IUPAC Name]
Methyl 6-(acetylsulfanyl)-8-{[(2E)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-hydroxypent-2-en-3-yl]disulfanyl}octanoate
Methyl-6-(acetylsulfanyl)-8-{[(2E)-2-{[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-hydroxy-2-penten-3-yl]disulfanyl}octanoat [German] [ACD/IUPAC Name]
Octanoic acid, 6-(acetylthio)-8-[[(1E)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propen-1-yl]dithio]-, methyl ester [ACD/Index Name]
Octotiamine [INN] [JAN] [Wiki]
[137-86-0]
5-25-12-00164 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0772547 [DBID]
D01184 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.5±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 146.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 141.89
ACD/KOC (pH 5.5): 1012.22
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.31
ACD/KOC (pH 7.4): 1864.09
Polar Surface Area: 212 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 429.5±3.0 cm3

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