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

• ChemBase ID: 306638
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: S(c1cc(CNC)ccc1)C
• Canonical SMILES: CNCc1cccc(c1)SC
• InChI: InChI=1S/C9H13NS/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6,10H,7H2,1-2H3
• InChIKey: ATRLHJZOUVMIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: N-methyl-1-[3-(methylthio)phenyl]methanamine

Database IDs

• CAS Number: 915922-71-3
• MDL Number: MFCD08059735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.022559
• LogD (pH = 7.4): 0.018782074
• Log P: 2.1598117
• Molar Refractivity: 52.0649 cm^3
• Polarizability: 20.459543 Å^3
• Polar Surface Area: 12.03 Å^2