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

• ChemBase ID: 312352
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(SC)ccc(cc1)CNCC
• Canonical SMILES: CCNCc1ccc(cc1)SC
• InChI: InChI=1S/C10H15NS/c1-3-11-8-9-4-6-10(12-2)7-5-9/h4-7,11H,3,8H2,1-2H3
• InChIKey: VFHSHUCUJKSJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893586-36-2
• MDL Number: MFCD07407633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6785518
• LogD (pH = 7.4): 0.2746882
• Log P: 2.5166197
• Molar Refractivity: 56.8135 cm^3
• Polarizability: 22.30631 Å^3
• Polar Surface Area: 12.03 Å^2