(furan-2-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride

• ChemBase ID: 14871
• Molecular Formular: C13H16ClNOS
• Molecular Mass: 269.79024
• Monoisotopic Mass: 269.06411282
• SMILES: c1cc(oc1)CNCc1ccc(cc1)SC.Cl
• Canonical SMILES: CSc1ccc(cc1)CNCc1ccco1.Cl
• InChI: InChI=1S/C13H15NOS.ClH/c1-16-13-6-4-11(5-7-13)9-14-10-12-3-2-8-15-12;/h2-8,14H,9-10H2,1H3;1H
• InChIKey: WVFSFMHXCKHNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: (furan-2-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
• Synonyms: Furan-2-ylmethyl-(4-methylsulfanyl-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06800779
• PubChem SID: 160978178
• PubChem CID: 6462658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.70041424
• LogD (pH = 7.4): 2.4084127
• Log P: 2.9445314
• Molar Refractivity: 69.0684 cm^3
• Polarizability: 26.88646 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false