2-[2-(methylsulfanyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 496110
• Molecular Formular: C13H17NO2S2
• Molecular Mass: 283.40958
• Monoisotopic Mass: 283.07007079
• SMILES: C(c1c(SC)cccc1)(N1CCSCC1)C(=O)O
• Canonical SMILES: CSc1ccccc1C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C13H17NO2S2/c1-17-11-5-3-2-4-10(11)12(13(15)16)14-6-8-18-9-7-14/h2-5,12H,6-9H2,1H3,(H,15,16)
• InChIKey: AULLIUPZYXAMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: [2-(methylsulfanyl)phenyl](thiomorpholin-4-yl)acetic acid
• Synonyms: [2-(methylthio)phenyl](thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4460055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12965685
• LogD (pH = 7.4): -0.15331542
• Log P: -0.12951137
• Molar Refractivity: 78.5496 cm^3
• Polarizability: 30.627186 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -5.74
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4