2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 278069
• Molecular Formular: C14H21ClN2O2S
• Molecular Mass: 316.84674
• Monoisotopic Mass: 316.1012266
• SMILES: C(=O)(N1CCNCC1)C(Oc1ccc(SC)cc1)C.Cl
• Canonical SMILES: CSc1ccc(cc1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H20N2O2S.ClH/c1-11(14(17)16-9-7-15-8-10-16)18-12-3-5-13(19-2)6-4-12;/h3-6,11,15H,7-10H2,1-2H3;1H
• InChIKey: YVYHNWKSNFFBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD20233463
• PubChem SID: 164333979
• PubChem CID: 54594818

CALCULATED PROPERTIES

• Acid pKa: 17.268549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6797527
• LogD (pH = 7.4): 1.0342784
• Log P: 1.5950204
• Molar Refractivity: 78.2296 cm^3
• Polarizability: 30.782444 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%