3-(benzylamino)-1λ6-thiolane-1,1-dione; oxalic acid

• ChemBase ID: 122505
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S1(=O)(=O)CC(NCc2ccccc2)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1ccccc1.OC(=O)C(=O)O
• InChI: InChI=1S/C11H15NO2S.C2H2O4/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10;3-1(4)2(5)6/h1-5,11-12H,6-9H2;(H,3,4)(H,5,6)
• InChIKey: BJYNKQYZBUQAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione; oxalic acid
• IUPAC Traditional name: 3-(benzylamino)-1λ^6-thiolane-1,1-dione; oxalic acid
• Synonyms: 3-(benzylamino)tetrahydrothiophene 1,1-dioxide oxalate

Database IDs

• PubChem SID: 162216858
• PubChem CID: 16417523

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2