![CAS 1321590-78-6 4,8-Bis[(2-butyl-n-octyl)oxy]benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4487-jpgcontextbwfzdgvyfhjvb3r8mzqznjj8aw1hz2uvanblz3xommyvadcylzg5mjkwntq1ntyxotavqjq0odcuanbnfdqxzgy0mmfmyta2ndrhyjzjnzuxymjhodmxmjg0owewmdfizdnimjg3owy0zjk0y2jmota0mzuwothmmgjmmtc.jpeg)
CAS RN: 1321590-78-6
4,8-Bis[(2-butyl-n-octyl)oxy]benzo[1,2-b:4,5-b’]dithiophene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 100mg | In stock | Shanghai | Inquiry |
- Product code: ICTB4487
- Purity/Analytical Methods: >97.0%(HPLC)
1321590-78-6 / 4,8-bis(2-butyloctoxy)thieno[2,3-f][1]benzothiole
Basic Information
CAS
1321590-78-6
Multi CAS
No
Molecular Formula
C34H54O2S2
Molecular Weight
558.900000
Exact Mass
558.356523
SMILES
CCCCCCC(CCCC)COC1=C2C=CSC2=C(C3=C1SC=C3)OCC(CCCC)CCCCCC
InChI
InChI=1S/C34H54O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKey
KXMWEJMSZOOOGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
171.75
TPSA
18.46
LogP / Solubility
WLOGP
12.43
MLOGP
10.98
XLogP3
14.5
Consensus LogP
12.64
Log S (ESOL)
-9.92
Class (ESOL)
Insoluble
Log S (Ali)
-13.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.25
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)
2.69
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
5
