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

• ChemBase ID: 14875
• Molecular Formular: C13H20ClNOS
• Molecular Mass: 273.822
• Monoisotopic Mass: 273.09541295
• SMILES: c1c(ccc(c1)CNCC1CCCO1)SC.Cl
• Canonical SMILES: CSc1ccc(cc1)CNCC1CCCO1.Cl
• InChI: InChI=1S/C13H19NOS.ClH/c1-16-13-6-4-11(5-7-13)9-14-10-12-3-2-8-15-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
• InChIKey: WRUWUVFOZQSXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801108
• PubChem SID: 160978182
• PubChem CID: 6458264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5356881
• LogD (pH = 7.4): 0.78038675
• Log P: 2.5784009
• Molar Refractivity: 70.3196 cm^3
• Polarizability: 27.76138 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false