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

• ChemBase ID: 246941
• Molecular Formular: C9H11Cl2NS
• Molecular Mass: 236.16134
• Monoisotopic Mass: 234.99892572
• SMILES: c1(c(ccc(c1)Cl)CSCCN)Cl
• Canonical SMILES: NCCSCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H11Cl2NS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5H,3-4,6,12H2
• InChIKey: LOKDUTUBQFHUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}ethan-1-amine

Database IDs

• MDL Number: MFCD09034638
• PubChem SID: 164302851
• PubChem CID: 13628030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.009384322
• LogD (pH = 7.4): 0.759968
• Log P: 2.9956949
• Molar Refractivity: 61.3161 cm^3
• Polarizability: 24.179455 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%