2-{[(2-fluorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 257849
• Molecular Formular: C9H13ClFNS
• Molecular Mass: 221.7226232
• Monoisotopic Mass: 221.04412632
• SMILES: c1(c(F)cccc1)CSCCN.Cl
• Canonical SMILES: NCCSCc1ccccc1F.Cl
• InChI: InChI=1S/C9H12FNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
• InChIKey: XYBKUEWYYHGCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-[(2-fluorobenzyl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11505558
• PubChem SID: 164313759
• PubChem CID: 21425273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0747677
• LogD (pH = 7.4): -0.3053648
• Log P: 1.9303074
• Molar Refractivity: 51.9229 cm^3
• Polarizability: 20.086853 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%