3-[ethyl(1,3-thiazol-4-ylmethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 581508
• Molecular Formular: C10H16N2O2S2
• Molecular Mass: 260.37624
• Monoisotopic Mass: 260.06531976
• SMILES: S1(=O)(=O)CC(N(Cc2ncsc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cscn1
• InChI: InChI=1S/C10H16N2O2S2/c1-2-12(5-9-6-15-8-11-9)10-3-4-16(13,14)7-10/h6,8,10H,2-5,7H2,1H3
• InChIKey: HBZXJQHDGGOODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(1,3-thiazol-4-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl(1,3-thiazol-4-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl(1,3-thiazol-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3997996
• LogD (pH = 7.4): -0.21122341
• Log P: -0.20820117
• Molar Refractivity: 64.5865 cm^3
• Polarizability: 26.015818 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.31
• LOG S: 0.17
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4