3-(benzylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 255961
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: S1(=O)(=O)CC(NCc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1ccccc1
• InChI: InChI=1S/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• InChIKey: NIAUYOOLQHAXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-benzyltetrahydrothiophen-3-amine 1,1-dioxide; N-benzyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine

Database IDs

• CAS Number: 321580-44-3
• MDL Number: MFCD00449132
• PubChem SID: 164311871
• PubChem CID: 2896541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2377648
• LogD (pH = 7.4): -0.50525004
• Log P: 0.31167826
• Molar Refractivity: 59.857 cm^3
• Polarizability: 24.502571 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%