4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)thiomorpholine

• ChemBase ID: 674087
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: C1(C(=O)N2CCSCC2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCSCC1
• InChI: InChI=1S/C14H17NO2S/c16-14(15-5-7-18-8-6-15)12-9-11-3-1-2-4-13(11)17-10-12/h1-4,12H,5-10H2
• InChIKey: RYLSXUFZDQTRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)thiomorpholine
• Synonyms: 4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.680252
• LogD (pH = 7.4): 1.680252
• Log P: 1.680252
• Molar Refractivity: 73.4934 cm^3
• Polarizability: 28.547613 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.05
• LOG S: -2.87
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1