2-(thiomorpholine-4-sulfonyl)ethan-1-amine; oxalic acid

• ChemBase ID: 120803
• Molecular Formular: C8H16N2O6S2
• Molecular Mass: 300.35244
• Monoisotopic Mass: 300.04497824
• SMILES: S(=O)(=O)(N1CCSCC1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C6H14N2O2S2.C2H2O4/c7-1-6-12(9,10)8-2-4-11-5-3-8;3-1(4)2(5)6/h1-7H2;(H,3,4)(H,5,6)
• InChIKey: SXWWANCQCNZCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholine-4-sulfonyl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(thiomorpholine-4-sulfonyl)ethanamine; oxalic acid
• Synonyms: 2-(thiomorpholinosulfonyl)ethanamine oxalate

Database IDs

• PubChem SID: 162215156
• PubChem CID: 56762387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.060407
• LogD (pH = 7.4): -2.4538593
• Log P: -1.3715332
• Molar Refractivity: 51.294 cm^3
• Polarizability: 21.001518 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2