1-[4-(methylsulfanyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 256799
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c1(ccc(SC)cc1)C(N)C.Cl
• Canonical SMILES: CSc1ccc(cc1)C(N)C.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-7(10)8-3-5-9(11-2)6-4-8;/h3-7H,10H2,1-2H3;1H
• InChIKey: FIKZELFTBUJWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenyl]ethanamine hydrochloride
• Synonyms: 1-[4-(methylthio)phenyl]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11099481
• PubChem SID: 164312709
• PubChem CID: 42935469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8607155
• LogD (pH = 7.4): -0.08452462
• Log P: 2.1438065
• Molar Refractivity: 51.7091 cm^3
• Polarizability: 20.45894 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%