2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide

• ChemBase ID: 631862
• Molecular Formular: C12H19NO2S2
• Molecular Mass: 273.41476
• Monoisotopic Mass: 273.08572085
• SMILES: s1c(ccc1C)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1ccc(s1)C)O
• InChI: InChI=1S/C12H19NO2S2/c1-9-3-4-10(17-9)5-7-13-12(15)11(14)6-8-16-2/h3-4,11,14H,5-8H2,1-2H3,(H,13,15)
• InChIKey: QJZFEQUVWVTOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide
• IUPAC Traditional name: 2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide
• Synonyms: 2-hydroxy-N-[2-(5-methyl-2-thienyl)ethyl]-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.151767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1682088
• LogD (pH = 7.4): 2.1682081
• Log P: 2.1682088
• Molar Refractivity: 74.0716 cm^3
• Polarizability: 28.537779 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 2.09
• LOG S: -2.98