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

• ChemBase ID: 30215
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: S1(=O)(=O)CC(CC1)NCCc1ccccc1
• Canonical SMILES: O=S1(=O)CCC(C1)NCCc1ccccc1
• InChI: InChI=1S/C12H17NO2S/c14-16(15)9-7-12(10-16)13-8-6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: GJFFBAFTFQNHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02360494
• PubChem SID: 160993522
• PubChem CID: 415163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.231575
• LogD (pH = 7.4): -0.571422
• Log P: 0.6003395
• Molar Refractivity: 64.612 cm^3
• Polarizability: 26.269299 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false