(1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine; oxalic acid

• ChemBase ID: 11102
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: c1c(ccc(c1)CNC(COC)C)SC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC(NCc1ccc(cc1)SC)C
• InChI: InChI=1S/C12H19NOS.C2H2O4/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11;3-1(4)2(5)6/h4-7,10,13H,8-9H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: YOFTZWVIPGPJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine; oxalic acid
• IUPAC Traditional name: (1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine; oxalic acid
• Synonyms: (2-Methoxy-1-methyl-ethyl)-(4-methylsulfanyl-benzyl)-amine oxalate

Database IDs

• MDL Number: MFCD02622700
• PubChem SID: 160974409
• PubChem CID: 45074752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55600256
• LogD (pH = 7.4): 0.82933027
• Log P: 2.5294113
• Molar Refractivity: 67.5272 cm^3
• Polarizability: 26.652525 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false