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

• ChemBase ID: 233198
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(SC)ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)SC
• InChI: InChI=1S/C9H13NS/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3
• InChIKey: YGDVLXUWGVDHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635885
• PubChem SID: 164289108
• PubChem CID: 2452234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0261725
• LogD (pH = 7.4): -0.0076654577
• Log P: 2.1598117
• Molar Refractivity: 52.0649 cm^3
• Polarizability: 20.459372 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%