N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 543370
• Molecular Formular: C13H19NO4S2
• Molecular Mass: 317.42426
• Monoisotopic Mass: 317.07555009
• SMILES: S1(=O)(=O)CC(C(=O)NCCCSCc2occc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCSCc1ccco1
• InChI: InChI=1S/C13H19NO4S2/c15-13(11-4-8-20(16,17)10-11)14-5-2-7-19-9-12-3-1-6-18-12/h1,3,6,11H,2,4-5,7-10H2,(H,14,15)
• InChIKey: SMYKYRGLMPHACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2621398
• LogD (pH = 7.4): -0.26213977
• Log P: -0.26213974
• Molar Refractivity: 79.7568 cm^3
• Polarizability: 31.553972 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -1.19
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7