![CAS 1355015-99-4 3,8-Dioctyl-thieno[3,2-b:4,5-b’]bis[1]benzothiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1355015-99-4.gif)
CAS RN: 1355015-99-4
3,8-Dioctyl-thieno[3,2-b:4,5-b’]bis[1]benzothiophene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260415 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1355015-99-4
- Purity/Analytical Methods: >99.0%
1355015-99-4 / 6,16-dioctyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
Basic Information
CAS
1355015-99-4
Multi CAS
No
Molecular Formula
C32H40S3
Molecular Weight
520.900000
Exact Mass
520.229215
SMILES
CCCCCCCCC1=CC2=C(C=C1)C3=C(S2)C4=C(S3)C5=C(S4)C=C(C=C5)CCCCCCCC
InChI
InChI=1S/C32H40S3/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)33-31-29(25)35-30-26-20-18-24(22-28(26)34-32(30)31)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKey
NMMJWZCLTZKDSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
19
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
164.26
TPSA
84.7000
LogP / Solubility
WLOGP
12.29
MLOGP
10.85
XLogP3
14.6
Consensus LogP
12.58
Log S (ESOL)
-10.29
Class (ESOL)
Insoluble
Log S (Ali)
-12.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.93
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)
2.83
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
3.5
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