3-(benzylamino)-2,3-dihydro-1λ6-thiophene-1,1-dione hydrochloride

• ChemBase ID: 234232
• Molecular Formular: C11H14ClNO2S
• Molecular Mass: 259.75236
• Monoisotopic Mass: 259.04337737
• SMILES: S1(=O)(=O)C=CC(C1)NCc1ccccc1.Cl
• Canonical SMILES: O=S1(=O)C=CC(C1)NCc1ccccc1.Cl
• InChI: InChI=1S/C11H13NO2S.ClH/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10;/h1-7,11-12H,8-9H2;1H
• InChIKey: NNSSXXRHGRLDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(benzylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione hydrochloride
• Synonyms: N-benzyl-N-(1,1-dioxido-2,3-dihydrothien-3-yl)amine hydrochloride

Database IDs

• CAS Number: 61322-63-2
• MDL Number: MFCD00449129
• PubChem SID: 164290142
• PubChem CID: 16243595

CALCULATED PROPERTIES

• Acid pKa: 14.861346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1510967
• LogD (pH = 7.4): 0.3798966
• Log P: 0.627843
• Molar Refractivity: 59.7671 cm^3
• Polarizability: 24.260538 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%
• Salt Data: HCl