3-(4-methyl-1,3-thiazol-5-yl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 856591
• Molecular Formular: C11H16N2OS2
• Molecular Mass: 256.38754
• Monoisotopic Mass: 256.07040514
• SMILES: n1c(c(sc1)CCC(=O)N1CCSCC1)C
• Canonical SMILES: O=C(N1CCSCC1)CCc1scnc1C
• InChI: InChI=1S/C11H16N2OS2/c1-9-10(16-8-12-9)2-3-11(14)13-4-6-15-7-5-13/h8H,2-7H2,1H3
• InChIKey: CJNVSRGDIASFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]thiomorpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.97
• LOG S: -1.9
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.97940004
• LogD (pH = 7.4): 0.97972924
• Log P: 0.9797334
• Molar Refractivity: 68.6803 cm^3
• Polarizability: 26.318039 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2