2-{[(3-methylphenyl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 44308
• Molecular Formular: C10H16ClNS
• Molecular Mass: 217.75874
• Monoisotopic Mass: 217.0691982
• SMILES: c1c(CSCCN)cccc1C.Cl
• Canonical SMILES: NCCSCc1cccc(c1)C.Cl
• InChI: InChI=1S/C10H15NS.ClH/c1-9-3-2-4-10(7-9)8-12-6-5-11;/h2-4,7H,5-6,8,11H2,1H3;1H
• InChIKey: FQBSLPUYGBBCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(3-methylphenyl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-[(3-Methylbenzyl)sulfanyl]ethylamine hydrochloride; 2-[(3-Methylbenzyl)thio]ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09027136
• PubChem SID: 162049071
• PubChem CID: 18526233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70405644
• LogD (pH = 7.4): 0.06524451
• Log P: 2.3010268
• Molar Refractivity: 56.7477 cm^3
• Polarizability: 22.248758 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%