3-[ethyl(2-methylpentyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 719743
• Molecular Formular: C12H25NO2S
• Molecular Mass: 247.3974
• Monoisotopic Mass: 247.16060005
• SMILES: S1(=O)(=O)CC(N(CC(CCC)C)CC)CC1
• Canonical SMILES: CCCC(CN(C1CCS(=O)(=O)C1)CC)C
• InChI: InChI=1S/C12H25NO2S/c1-4-6-11(3)9-13(5-2)12-7-8-16(14,15)10-12/h11-12H,4-10H2,1-3H3
• InChIKey: LRHRDGXGBPGTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(2-methylpentyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl(2-methylpentyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl(2-methylpentyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0668244
• LogD (pH = 7.4): 0.70306796
• Log P: 1.4605016
• Molar Refractivity: 68.2339 cm^3
• Polarizability: 27.801619 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -1.72
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6