CTK4I2044
but-2-enedioic acid;1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Also Known As: 1-(10,11-DIHYDRO-8-(METHYLTHIO)DIBENZO[B,F]THIEPIN-10-YL)-4-(2-(1,3-DIOXOLAN-2-YL)ETHYL)PIPERAZINE (Z)-2-BUTENEDIOATE|Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)
CAS: 39889-99-1
| Molecular Formula | C28H34N2O6S2 |
|---|---|
| Molecular Weight | 558.18585 g/mol |
| LogP | 4.2493 |
| Topological Polar Surface Area | 150.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 558.18585 |
| Monoisotopic Mass | 558.18585 |
| Heavy Atoms | 38 |
| Complexity | 658.0 |
Chemical Identifiers
| CAS Number | 39889-99-1 |
|---|---|
| SMILES | CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCC5OCCO5.C(=CC(=O)O)C(=O)O |
| InChIKey | ZSQWMPLVTMLDGB-UHFFFAOYSA-N |
Product Overview
CTK4I2044 (CAS 39889-99-1), with molecular formula C28H34N2O6S2 and molecular weight 558.18585 g/mol. IUPAC: but-2-enedioic acid;1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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