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

• ChemBase ID: 255254
• Molecular Formular: C12H18ClNO3S
• Molecular Mass: 291.79422
• Monoisotopic Mass: 291.06959212
• SMILES: S1(=O)(=O)CC(NCc2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)CNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C12H17NO3S.ClH/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;1H
• InChIKey: CDUGHHVJUSUBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971505
• PubChem SID: 164311164
• PubChem CID: 42917461

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%