3-{[2-(dimethylamino)ethyl]amino}-1λ6-thiolane-1,1-dione; oxalic acid

• ChemBase ID: 122577
• Molecular Formular: C10H20N2O6S
• Molecular Mass: 296.3406
• Monoisotopic Mass: 296.10420737
• SMILES: S1(=O)(=O)CC(CC1)NCCN(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CCNC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C8H18N2O2S.C2H2O4/c1-10(2)5-4-9-8-3-6-13(11,12)7-8;3-1(4)2(5)6/h8-9H,3-7H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ABUKKVTYIBEVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)ethyl]amino}-1λ^6-thiolane-1,1-dione; oxalic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)ethyl]amino}-1λ^6-thiolane-1,1-dione; oxalic acid
• Synonyms: 3-((2-(dimethylamino)ethyl)amino)tetrahydrothiophene 1,1-dioxide oxalate

Database IDs

• PubChem SID: 162216930
• PubChem CID: 51051869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.166501
• LogD (pH = 7.4): -2.464978
• Log P: -1.3941504
• Molar Refractivity: 53.2635 cm^3
• Polarizability: 21.976345 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2