4-(furan-2-ylmethyl)-1,7λ6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

• ChemBase ID: 235612
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: C12(N(C(=O)CS1)Cc1occc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1Cc1ccco1)CCS(=O)(=O)C2
• InChI: InChI=1S/C11H13NO4S2/c13-10-7-17-11(3-5-18(14,15)8-11)12(10)6-9-2-1-4-16-9/h1-2,4H,3,5-8H2
• InChIKey: CNRJVEBWLGSKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• Synonyms: 4-(furan-2-ylmethyl)-1,7$l^{6}-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

Database IDs

• MDL Number: MFCD08143596
• PubChem SID: 164291522
• PubChem CID: 22694165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17665568
• LogD (pH = 7.4): -0.17665568
• Log P: -0.17665568
• Molar Refractivity: 67.234 cm^3
• Polarizability: 27.198534 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.952

Product Information

• Purity: 95%