2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 257719
• Molecular Formular: C9H13Cl2NS
• Molecular Mass: 238.17722
• Monoisotopic Mass: 237.01457578
• SMILES: c1(Cl)ccc(cc1)CSCCN.Cl
• Canonical SMILES: NCCSCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H12ClNS.ClH/c10-9-3-1-8(2-4-9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
• InChIKey: PITYMNLLTOYUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-[(4-chlorobenzyl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11505525
• PubChem SID: 164313629
• PubChem CID: 43810719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6134332
• LogD (pH = 7.4): 0.15586765
• Log P: 2.3916502
• Molar Refractivity: 56.5113 cm^3
• Polarizability: 22.299818 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%