3-{[(3-methoxyphenyl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 122029
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S1(=O)(=O)CC(NCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H17NO3S/c1-16-12-4-2-3-10(7-12)8-13-11-5-6-17(14,15)9-11/h2-4,7,11,13H,5-6,8-9H2,1H3
• InChIKey: QXIZNMCRHOJCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3-methoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((3-methoxybenzyl)amino)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162216382
• PubChem CID: 16394757

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2832837
• LogD (pH = 7.4): -0.55011916
• Log P: 0.15400699
• Molar Refractivity: 66.3202 cm^3
• Polarizability: 27.029306 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true