methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amine

• ChemBase ID: 312662
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(SCCNC)ccc(cc1)C
• Canonical SMILES: CNCCSc1ccc(cc1)C
• InChI: InChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)12-8-7-11-2/h3-6,11H,7-8H2,1-2H3
• InChIKey: OKXZTCFMGIUXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amine
• IUPAC Traditional name: methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amine
• Synonyms: N-methyl-2-[(4-methylphenyl)thio]ethanamine

Database IDs

• CAS Number: 115335-16-5
• MDL Number: MFCD08691993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6898652
• LogD (pH = 7.4): 0.36180803
• Log P: 2.4907956
• Molar Refractivity: 56.7857 cm^3
• Polarizability: 22.229977 Å^3
• Polar Surface Area: 12.03 Å^2