2-methyl-N-[(1E)-(pyridin-3-yl)methylidene]propane-2-sulfinamide

• ChemBase ID: 801388
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: CC(C)(S(=O)/N=C/c1cnccc1)C
• Canonical SMILES: O=S(C(C)(C)C)/N=C/c1cccnc1
• InChI: InChI=1S/C10H14N2OS/c1-10(2,3)14(13)12-8-9-5-4-6-11-7-9/h4-8H,1-3H3/b12-8+
• InChIKey: BMQNAHRVOYMEED-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1E)-(pyridin-3-yl)methylidene]propane-2-sulfinamide
• IUPAC Traditional name: 2-methyl-N-[(1E)-pyridin-3-ylmethylidene]propane-2-sulfinamide
• Synonyms: 2-METHYL-N-[(1E)-PYRIDIN-3-YLMETHYLENE]PROPANE-2-SULFINAMIDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6919488
• LogD (pH = 7.4): 1.7257497
• Log P: 1.7262
• Molar Refractivity: 58.2432 cm^3
• Polarizability: 22.967516 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%