N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 312392
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C1(CC1)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C11H15NS/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10/h2-3,6-7,10,12H,4-5,8H2,1H3
• InChIKey: IGTPZGXOHNYESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• Synonyms: N-[4-(methylthio)benzyl]cyclopropanamine

Database IDs

• CAS Number: 774556-71-7
• MDL Number: MFCD05740345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.52334964
• LogD (pH = 7.4): 0.68073034
• Log P: 2.6253762
• Molar Refractivity: 59.2761 cm^3
• Polarizability: 23.41076 Å^3
• Polar Surface Area: 12.03 Å^2