2-(2,4-dichlorophenoxy)-N-methyl-N-(thian-4-yl)acetamide

• ChemBase ID: 578980
• Molecular Formular: C14H17Cl2NO2S
• Molecular Mass: 334.26128
• Monoisotopic Mass: 333.03570515
• SMILES: C(=O)(N(C1CCSCC1)C)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C14H17Cl2NO2S/c1-17(11-4-6-20-7-5-11)14(18)9-19-13-3-2-10(15)8-12(13)16/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: PKFWRDJKPJRNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-methyl-N-(thian-4-yl)acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-methyl-N-(thian-4-yl)acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.2841 cm^3
• Polarizability: 33.080597 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.58377
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.994717
• LogD (pH = 7.4): 2.994717
• Log P: 2.994717

供应商提供(Chembridge)

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -4.14