N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase ID: 235457
• Molecular Formular: C5H8F6N2O3S2
• Molecular Mass: 322.2490392
• Monoisotopic Mass: 321.98805345
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(CSC(=N)NC)(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.CNC(=N)SCC(F)(F)F
• InChI: InChI=1S/C4H7F3N2S.CHF3O3S/c1-9-3(8)10-2-4(5,6)7;2-1(3,4)8(5,6)7/h2H2,1H3,(H2,8,9);(H,5,6,7)
• InChIKey: ZBRXIFLTZJXACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC Traditional name: N-methyl(2,2,2-trifluoroethyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• Synonyms: N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

Database IDs

• MDL Number: MFCD22056423
• PubChem SID: 164291367
• PubChem CID: 71755518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0466146
• LogD (pH = 7.4): -0.99348116
• Log P: 1.3681226
• Molar Refractivity: 45.104 cm^3
• Polarizability: 12.612889 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%