4-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 680383
• Molecular Formular: C14H19Cl2NO3S
• Molecular Mass: 352.27656
• Monoisotopic Mass: 351.04626983
• SMILES: S1(=O)(=O)CCN(Cc2cc(c(c(c2)Cl)OC(C)C)Cl)CC1
• Canonical SMILES: CC(Oc1c(Cl)cc(cc1Cl)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C14H19Cl2NO3S/c1-10(2)20-14-12(15)7-11(8-13(14)16)9-17-3-5-21(18,19)6-4-17/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: CQLZCLPIUIZKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(3,5-dichloro-4-isopropoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(3,5-dichloro-4-isopropoxybenzyl)thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.398748
• LogD (pH = 7.4): 2.3988
• Log P: 2.3988004
• Molar Refractivity: 85.4427 cm^3
• Polarizability: 34.55654 Å^3
• Polar Surface Area: 46.61 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: 2.4
• LOG S: -2.81
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4