3-hydroxy-4-[(2-phenylethyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 11368
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCc1ccccc1
• Canonical SMILES: OC1CS(=O)(=O)CC1NCCc1ccccc1
• InChI: InChI=1S/C12H17NO3S/c14-12-9-17(15,16)8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
• InChIKey: AZXCYZDDEDMKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(2-phenylethyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(2-phenylethyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 1,1-Dioxo-4-phenethylamino-tetrahydro-1lambda*6*-thiophen-3-ol

Database IDs

• CAS Number: 347364-75-4
• MDL Number: MFCD02333221
• PubChem SID: 160974675
• PubChem CID: 2790330

CALCULATED PROPERTIES

• Acid pKa: 13.720718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5360038
• LogD (pH = 7.4): -0.8024595
• Log P: -0.08995522
• Molar Refractivity: 65.2955 cm^3
• Polarizability: 26.90187 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false