{[3-(methylsulfanyl)phenyl]methyl}(propan-2-yl)amine

• ChemBase ID: 306639
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: N(Cc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)CNC(C)C
• InChI: InChI=1S/C11H17NS/c1-9(2)12-8-10-5-4-6-11(7-10)13-3/h4-7,9,12H,8H2,1-3H3
• InChIKey: MRGZDDHMRUUUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(methylsulfanyl)phenyl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: isopropyl({[3-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: N-[3-(methylthio)benzyl]propan-2-amine

Database IDs

• CAS Number: 915921-11-8
• MDL Number: MFCD08059736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26756337
• LogD (pH = 7.4): 0.6396818
• Log P: 2.9331949
• Molar Refractivity: 61.2323 cm^3
• Polarizability: 24.153437 Å^3
• Polar Surface Area: 12.03 Å^2