4-(4-chlorophenyl)-1-(thiomorpholin-4-yl)butan-1-one

• ChemBase ID: 817413
• Molecular Formular: C14H18ClNOS
• Molecular Mass: 283.81682
• Monoisotopic Mass: 283.07976288
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCSCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCSCC1
• InChI: InChI=1S/C14H18ClNOS/c15-13-6-4-12(5-7-13)2-1-3-14(17)16-8-10-18-11-9-16/h4-7H,1-3,8-11H2
• InChIKey: LMBLXNJRSDGGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(thiomorpholin-4-yl)butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(thiomorpholin-4-yl)butan-1-one
• Synonyms: 4-[4-(4-chlorophenyl)butanoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1057444
• LogD (pH = 7.4): 3.1057444
• Log P: 3.1057444
• Molar Refractivity: 78.3481 cm^3
• Polarizability: 30.462519 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.28
• LOG S: -4.07
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4