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

• ChemBase ID: 13527
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: c1cccc(c1)CNC1CS(=O)(=O)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2;1H
• InChIKey: MQHJLOORBPGTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione hydrochloride; 3-(benzylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione hydrochloride; 3-(benzylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: N-benzyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine hydrochloride; Benzyl-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amine hydrochloride

Database IDs

• MDL Number: MFCD00449142
• PubChem SID: 160976834
• PubChem CID: 24251361

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

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.312

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl