2-(2-chloro-6-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 650138
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCSCC1)C(=O)O)Cl
• InChI: InChI=1S/C13H16ClNO3S/c1-18-10-4-2-3-9(14)11(10)12(13(16)17)15-5-7-19-8-6-15/h2-4,12H,5-8H2,1H3,(H,16,17)
• InChIKey: DPQMETFQCJGOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (2-chloro-6-methoxyphenyl)(thiomorpholin-4-yl)acetic acid
• Synonyms: (2-chloro-6-methoxyphenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2670465
• LogD (pH = 7.4): -0.52512866
• Log P: -0.2624978
• Molar Refractivity: 77.0587 cm^3
• Polarizability: 30.178165 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.1566076

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -6.09
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4