4-[5-(oxolan-2-yl)thiophene-2-carbonyl]thiomorpholine

• ChemBase ID: 727936
• Molecular Formular: C13H17NO2S2
• Molecular Mass: 283.40958
• Monoisotopic Mass: 283.07007079
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCSCC1
• InChI: InChI=1S/C13H17NO2S2/c15-13(14-5-8-17-9-6-14)12-4-3-11(18-12)10-2-1-7-16-10/h3-4,10H,1-2,5-9H2
• InChIKey: QTSJSOFFAKFTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(oxolan-2-yl)thiophene-2-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[5-(oxolan-2-yl)thiophene-2-carbonyl]thiomorpholine
• Synonyms: 4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0190592
• LogD (pH = 7.4): 2.0190592
• Log P: 2.0190592
• Molar Refractivity: 75.7422 cm^3
• Polarizability: 28.890524 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.05
• LOG S: -2.16
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2