bis([2-(ethylsulfanyl)ethyl](methyl)amine); oxalic acid

• ChemBase ID: 55338
• Molecular Formular: C12H28N2O4S2
• Molecular Mass: 328.49172
• Monoisotopic Mass: 328.14904939
• SMILES: CNCCSCC.O=C(O)C(=O)O.CNCCSCC
• Canonical SMILES: OC(=O)C(=O)O.CNCCSCC.CNCCSCC
• InChI: InChI=1S/2C5H13NS.C2H2O4/c2*1-3-7-5-4-6-2;3-1(4)2(5)6/h2*6H,3-5H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: LEJWUAQHTKTMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([2-(ethylsulfanyl)ethyl](methyl)amine); oxalic acid
• IUPAC Traditional name: bis([2-(ethylsulfanyl)ethyl](methyl)amine); oxalic acid
• Synonyms: [2-(Ethylthio)ethyl]methylamine oxalate (2:1)

Database IDs

• MDL Number: MFCD16039374
• PubChem SID: 162060101
• PubChem CID: 50998540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3609416
• LogD (pH = 7.4): -1.5845
• Log P: 0.85252064
• Molar Refractivity: 36.6171 cm^3
• Polarizability: 14.540484 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false