ChemSpider 2D Image | Allithiamine | C15H22N4O2S2

Allithiamine

  • Molecular FormulaC15H22N4O2S2
  • Average mass354.491 Da
  • Monoisotopic mass354.118408 Da
  • ChemSpider ID14116443

  • Double-bond stereo - Double-bond stereo

More details:

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

554-44-9 [RN]
Allithiamine
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(1E)-4-hydroxy-1-methyl-2-(2-propen-1-yldithio)-1-buten-1-yl]- [ACD/Index Name]
N-[(2E)-3-(Allyldisulfanyl)-5-hydroxy-2-penten-2-yl]-N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamid [German] [ACD/IUPAC Name]
N-[(2E)-3-(Allyldisulfanyl)-5-hydroxy-2-penten-2-yl]-N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide [ACD/IUPAC Name]
N-[(2E)-3-(Allyldisulfanyl)-5-hydroxy-2-pentén-2-yl]-N-[(4-amino-2-méthyl-5-pyrimidinyl)méthyl]formamide [French] [ACD/IUPAC Name]
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9CI
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide
TAD
Thiamin-allyl-disulfid

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

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

Density: 1.3±0.0 g/cm3
Boiling Point: 584.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 91.8±0.0 kJ/mol
Flash Point: 307.2±0.0 °C
Index of Refraction: 1.631
Molar Refractivity: 99.0±0.0 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 82.93
ACD/KOC (pH 5.5): 692.94
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.89
ACD/KOC (pH 7.4): 1252.39
Polar Surface Area: 143 Å2
Polarizability: 39.3±0.0 10-24cm3
Surface Tension: 60.8±0.0 dyne/cm
Molar Volume: 277.6±0.0 cm3

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