![CAS 1668554-22-0 4,8-Bis(n-octyloxy)benzo[1,2-b:4,5-b’]dithiophene-2,6-dicarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5484-jpgcontextbwfzdgvyfhjvb3r8nda0mjl8aw1hz2uvanblz3xontevadk2lzg5mjkymdm2nta1otavqju0odquanbnfde0zjdjodiwowqwytg5mju3njrinzkxoda4zdflotkznwq3mjy1mzcxm2zln2rknzbmytjlywmxnwzjmdaxotq.jpeg)
CAS RN: 1668554-22-0
4,8-Bis(n-octyloxy)benzo[1,2-b:4,5-b’]dithiophene-2,6-dicarbaldehyde
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTB5484
- Purity/Analytical Methods: >97.0%(GC)
1668554-22-0 / 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
Basic Information
CAS
1668554-22-0
Multi CAS
No
Molecular Formula
C28H38O4S2
Molecular Weight
502.700000
Exact Mass
502.221152
SMILES
CCCCCCCCOC1=C2C=C(SC2=C(C3=C1SC(=C3)C=O)OCCCCCCCC)C=O
InChI
InChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-31-25-23-17-21(19-29)34-28(23)26(24-18-22(20-30)33-27(24)25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKey
JDPODAXHWNAIOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
18
H-bond acceptors
6
Molar refractivity
145.72
TPSA
52.6
LogP / Solubility
WLOGP
9.22
MLOGP
8.15
XLogP3
10.3
Consensus LogP
9.22
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-10.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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