3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 699337
• Molecular Formular: C11H19N3O3S2
• Molecular Mass: 305.41686
• Monoisotopic Mass: 305.08678348
• SMILES: S1(=O)(=O)CC(N(Cc2nc(no2)CSC)CC)CC1
• Canonical SMILES: CSCc1noc(n1)CN(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C11H19N3O3S2/c1-3-14(9-4-5-19(15,16)8-9)6-11-12-10(7-18-2)13-17-11/h9H,3-8H2,1-2H3
• InChIKey: TZXAIUFAIXJPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.033835247
• LogD (pH = 7.4): 0.14983298
• Log P: 0.1515317
• Molar Refractivity: 76.948 cm^3
• Polarizability: 30.126776 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -0.45
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6