3-{[(4-methoxyphenyl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 122028
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S1(=O)(=O)CC(NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H17NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,11,13H,6-9H2,1H3
• InChIKey: ZCTMYCMIAGDAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((4-methoxybenzyl)amino)tetrahydrothiophene 1,1-dioxide; N-(1,1-dioxidotetrahydrothien-3-yl)-N-(4-methoxybenzyl)amine

Database IDs

• MDL Number: MFCD06379301
• PubChem SID: 162216381
• PubChem CID: 4961762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3314507
• LogD (pH = 7.4): -0.5970609
• Log P: 0.15400699
• Molar Refractivity: 66.3202 cm^3
• Polarizability: 27.029276 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%