(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine hydrobromide

• ChemBase ID: 166582
• Molecular Formular: C28H34BrNO3S2
• Molecular Mass: 576.60846
• Monoisotopic Mass: 575.11634795
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(CCSS(=O)(=O)C)C.Br
• Canonical SMILES: CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(CCSS(=O)(=O)C)C)/c1ccccc1.Br
• InChI: InChI=1S/C28H33NO3S2.BrH/c1-4-27(23-11-7-5-8-12-23)28(24-13-9-6-10-14-24)25-15-17-26(18-16-25)32-21-19-29(2)20-22-33-34(3,30)31;/h5-18H,4,19-22H2,1-3H3;1H/b28-27-
• InChIKey: JVJLGEXPGMWIRI-LXCLTORNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine hydrobromide
• IUPAC Traditional name: (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine hydrobromide
• Synonyms: Methanesulfonothioic Acid (Z)-S-[2-[[2-[4-(1,2-Diphenyl-1-buten-1-yl)phenoxy]ethyl]methylamino]ethyl] Ester Hydrobromide; N-Desmethyl Tamoxifen Methanethiosulfonate Hydrobromide

Database IDs

• PubChem SID: 162260715
• PubChem CID: 71315792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7738583
• LogD (pH = 7.4): 5.4492855
• Log P: 5.863527
• Molar Refractivity: 154.0849 cm^3
• Polarizability: 57.36704 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Brown Solid
• Melting Point: 72-74°C

DETAILS

Toronto Research Chemicals - D293925

A sulfhydryl reactive metabolite of the anti-cancer drug Tamoxifen (T006000).