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

• ChemBase ID: 73538
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: Clc1ccc(cc1)CSCCN
• Canonical SMILES: NCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
• InChIKey: XDZOGIGEHJMWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-[(4-chlorobenzyl)thio]ethanamine; 2-(4-Chlorobenzylthio)ethylamine 95+%

Database IDs

• CAS Number: 60116-21-4
• MDL Number: MFCD01764821
• PubChem SID: 162038457
• PubChem CID: 2735719

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: 16 - 18°C
• Boiling Point: 120°C/0.5mm
• Hydrophobicity(logP): 2.696

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%