1-[(2-aminoethyl)sulfanyl]-4-methylbenzene hydrochloride

• ChemBase ID: 257947
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c1(SCCN)ccc(cc1)C.Cl
• Canonical SMILES: NCCSc1ccc(cc1)C.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-8-2-4-9(5-3-8)11-7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: SVWNXTGILRRYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-methylbenzene hydrochloride
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-methylbenzene hydrochloride
• Synonyms: 2-[(4-methylphenyl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD03161621
• PubChem SID: 164313857
• PubChem CID: 12405090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9310461
• LogD (pH = 7.4): -0.0029059902
• Log P: 2.0582151
• Molar Refractivity: 52.0111 cm^3
• Polarizability: 20.38309 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%