4-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiomorpholine

• ChemBase ID: 761982
• Molecular Formular: C14H16N2S2
• Molecular Mass: 276.42024
• Monoisotopic Mass: 276.07549052
• SMILES: n1c(csc1CN1CCSCC1)c1ccccc1
• Canonical SMILES: S1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C14H16N2S2/c1-2-4-12(5-3-1)13-11-18-14(15-13)10-16-6-8-17-9-7-16/h1-5,11H,6-10H2
• InChIKey: HWHFACNQRWUJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiomorpholine
• IUPAC Traditional name: 4-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiomorpholine
• Synonyms: 4-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.604093
• LogD (pH = 7.4): 2.9155831
• Log P: 3.0408363
• Molar Refractivity: 79.2604 cm^3
• Polarizability: 32.14509 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -3.39
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3