1-[(3-aminopropyl)sulfanyl]-4-fluorobenzene hydrochloride

• ChemBase ID: 233936
• Molecular Formular: C9H13ClFNS
• Molecular Mass: 221.7226232
• Monoisotopic Mass: 221.04412632
• SMILES: c1(SCCCN)ccc(F)cc1.Cl
• Canonical SMILES: NCCCSc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H12FNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
• InChIKey: ZVZPKJADUOVHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminopropyl)sulfanyl]-4-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-[(3-aminopropyl)sulfanyl]-4-fluorobenzene hydrochloride
• Synonyms: 3-[(4-fluorophenyl)thio]propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08447172
• PubChem SID: 164289846
• PubChem CID: 14244865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1200972
• LogD (pH = 7.4): -0.6852154
• Log P: 1.9033629
• Molar Refractivity: 51.8977 cm^3
• Polarizability: 20.069164 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%
• Salt Data: HCl