2-(3-chlorophenyl)-2-(propan-2-ylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 273478
• Molecular Formular: C11H17Cl2NS
• Molecular Mass: 266.23038
• Monoisotopic Mass: 265.04587591
• SMILES: S(C(c1cc(Cl)ccc1)CN)C(C)C.Cl
• Canonical SMILES: NCC(c1cccc(c1)Cl)SC(C)C.Cl
• InChI: InChI=1S/C11H16ClNS.ClH/c1-8(2)14-11(7-13)9-4-3-5-10(12)6-9;/h3-6,8,11H,7,13H2,1-2H3;1H
• InChIKey: BWYRGXKQLTWCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-(propan-2-ylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-(isopropylsulfanyl)ethanamine hydrochloride
• Synonyms: 2-(3-chlorophenyl)-2-(propan-2-ylsulfanyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785485
• PubChem SID: 164329388
• PubChem CID: 54592850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1313055
• LogD (pH = 7.4): 1.2251158
• Log P: 3.095198
• Molar Refractivity: 65.3703 cm^3
• Polarizability: 25.98925 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%