{[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amine

• ChemBase ID: 312402
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C(=C)CNCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNCC=C
• InChI: InChI=1S/C11H15NS/c1-3-8-12-9-10-4-6-11(13-2)7-5-10/h3-7,12H,1,8-9H2,2H3
• InChIKey: DSVGQNPMYMLJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amine
• IUPAC Traditional name: {[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amine
• Synonyms: N-[4-(methylthio)benzyl]-2-propen-1-amine

Database IDs

• CAS Number: 893591-69-0
• MDL Number: MFCD07407752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1619757
• LogD (pH = 7.4): 1.2852343
• Log P: 2.8910615
• Molar Refractivity: 61.2276 cm^3
• Polarizability: 23.922134 Å^3
• Polar Surface Area: 12.03 Å^2