![CAS 583050-70-8 [1]Benzothieno[3,2-b][1]benzothiophene, 2,7-dioctyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/583050-70-8.gif)
CAS RN: 583050-70-8
[1]Benzothieno[3,2-b][1]benzothiophene, 2,7-dioctyl-
- Product code: SSC-166548
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
583050-70-8 / 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole
Basic Information
CAS
583050-70-8
Multi CAS
Yes
Molecular Formula
C30H40S2
Molecular Weight
464.800000
Exact Mass
464.257144
InChI
InChI=1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKey
YWIGIVGUASXDPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
148.87
TPSA
56.5000
LogP / Solubility
WLOGP
11.08
MLOGP
9.78
XLogP3
13.5
Consensus LogP
11.45
Log S (ESOL)
-9.15
Class (ESOL)
Insoluble
Log S (Ali)
-11.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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