1-{4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride

• ChemBase ID: 270954
• Molecular Formular: C11H18ClNOS
• Molecular Mass: 247.78472
• Monoisotopic Mass: 247.07976288
• SMILES: c1(ccc(SCCOC)cc1)C(N)C.Cl
• Canonical SMILES: COCCSc1ccc(cc1)C(N)C.Cl
• InChI: InChI=1S/C11H17NOS.ClH/c1-9(12)10-3-5-11(6-4-10)14-8-7-13-2;/h3-6,9H,7-8,12H2,1-2H3;1H
• InChIKey: VZYZYXIWRIALLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-{4-[(2-methoxyethyl)sulfanyl]phenyl}ethanamine hydrochloride
• Synonyms: 1-{4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17977033
• PubChem SID: 164326864
• PubChem CID: 50988599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.167191
• LogD (pH = 7.4): -0.38875142
• Log P: 1.8371454
• Molar Refractivity: 62.9558 cm^3
• Polarizability: 24.80733 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%