ChemSpider 2D Image | (2S)-2-(Methylcarbamothioyl)-2-(3-pyridinyl)tetrahydro-2H-thiopyranium-1-olate | C12H16N2OS2

(2S)-2-(Methylcarbamothioyl)-2-(3-pyridinyl)tetrahydro-2H-thiopyranium-1-olate

  • Molecular FormulaC12H16N2OS2
  • Average mass268.398 Da
  • Monoisotopic mass268.070404 Da
  • ChemSpider ID23137360

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-(Méthylcarbamothioyl)-2-(3-pyridinyl)tétrahydro-2H-thiopyraneium-1-olate [French] [ACD/IUPAC Name]
(2S)-2-(Methylcarbamothioyl)-2-(3-pyridinyl)tetrahydro-2H-thiopyranium-1-olat [German] [ACD/IUPAC Name]
(2S)-2-(Methylcarbamothioyl)-2-(3-pyridinyl)tetrahydro-2H-thiopyranium-1-olate [ACD/IUPAC Name]
2H-Thiopyranium, tetrahydro-1-hydroxy-2-[(E)-mercapto(methylimino)methyl]-2-(3-pyridinyl)-, inner salt, (2S)- [ACD/Index Name]
2-Methylthiocarbamoyl-2-pyridin-3-yl-hexahydro-1λ*4*-thiopyran-1-ol anion

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

RP-52891 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 87 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 200.5±7.0 cm3

Click to predict properties on the Chemicalize site


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