3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 464494
• Molecular Formular: C15H27NO2S
• Molecular Mass: 285.44538
• Monoisotopic Mass: 285.17625011
• SMILES: S1(=O)(=O)CC(CC1)CNC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNCC1CCS(=O)(=O)C1)/CCC=C(C)C
• InChI: InChI=1S/C15H27NO2S/c1-13(2)5-4-6-14(3)7-9-16-11-15-8-10-19(17,18)12-15/h5,7,15-16H,4,6,8-12H2,1-3H3/b14-7+
• InChIKey: KISRLNVIROEBQR-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: (2E)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,7-dimethyl-2,6-octadien-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3418769
• LogD (pH = 7.4): 0.079280674
• Log P: 1.7257141
• Molar Refractivity: 83.5624 cm^3
• Polarizability: 32.846043 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.58
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7