3-[2-(3-acetyl-4-hydroxyphenyl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 676585
• Molecular Formular: C14H18O4S
• Molecular Mass: 282.35532
• Monoisotopic Mass: 282.09258006
• SMILES: S1(=O)(=O)CC(CC1)CCc1cc(C(=O)C)c(cc1)O
• Canonical SMILES: CC(=O)c1cc(CCC2CCS(=O)(=O)C2)ccc1O
• InChI: InChI=1S/C14H18O4S/c1-10(15)13-8-11(4-5-14(13)16)2-3-12-6-7-19(17,18)9-12/h4-5,8,12,16H,2-3,6-7,9H2,1H3
• InChIKey: NDHGSBMVOVMKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-acetyl-4-hydroxyphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[2-(3-acetyl-4-hydroxyphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-{5-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-2-hydroxyphenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7011517
• LogD (pH = 7.4): 1.6973416
• Log P: 1.7012005
• Molar Refractivity: 74.0603 cm^3
• Polarizability: 29.111643 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -1.93
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4