![CAS 29813-41-0 1-(benzo[b]thiophen-6-yl)ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29813-41-0.gif)
CAS RN: 29813-41-0
1-(benzo[b]thiophen-6-yl)ethanone
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.20250530 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS29813-41-0
- Purity/Analytical Methods: >99.0%
29813-41-0 / 1-(1-benzothiophen-6-yl)ethanone
Basic Information
CAS
29813-41-0
Multi CAS
No
Molecular Formula
C10H8OS
Molecular Weight
176.240000
Exact Mass
176.029586
InChI
InChI=1S/C10H8OS/c1-7(11)9-3-2-8-4-5-12-10(8)6-9/h2-6H,1H3
InChIKey
DFLLZALUYPNFOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.83
TPSA
17.07
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
2.6
Consensus LogP
2.81
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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