4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 356803
• Molecular Formular: C10H17N3O3S
• Molecular Mass: 259.32528
• Monoisotopic Mass: 259.09906242
• SMILES: S1(=O)(=O)CCN(c2oc(nn2)C(C)(C)C)CC1
• Canonical SMILES: CC(c1nnc(o1)N1CCS(=O)(=O)CC1)(C)C
• InChI: InChI=1S/C10H17N3O3S/c1-10(2,3)8-11-12-9(16-8)13-4-6-17(14,15)7-5-13/h4-7H2,1-3H3
• InChIKey: PAPIDRFKHVJAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: -0.83
• LOG S: -1.16

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32993707
• LogD (pH = 7.4): 0.32993737
• Log P: 0.32993737
• Molar Refractivity: 64.6304 cm^3
• Polarizability: 24.798664 Å^3
• Polar Surface Area: 76.3 Å^2