{[4-(methylsulfanyl)phenyl]methyl}(propyl)amine

• ChemBase ID: 312260
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: c1(SC)ccc(cc1)CNCCC
• Canonical SMILES: CCCNCc1ccc(cc1)SC
• InChI: InChI=1S/C11H17NS/c1-3-8-12-9-10-4-6-11(13-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: OGCRTPMXMKIFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(methylsulfanyl)phenyl]methyl}(propyl)amine
• IUPAC Traditional name: {[4-(methylsulfanyl)phenyl]methyl}(propyl)amine
• Synonyms: N-[4-(methylthio)benzyl]-1-propanamine

Database IDs

• CAS Number: 893586-96-4
• MDL Number: MFCD07407649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16875438
• LogD (pH = 7.4): 0.6704111
• Log P: 3.0391421
• Molar Refractivity: 61.3375 cm^3
• Polarizability: 24.153265 Å^3
• Polar Surface Area: 12.03 Å^2