![CAS 56639-88-4 5-Methylbenzo[b]thiophen-3(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/56639-88-4.gif)
CAS RN: 56639-88-4
5-Methylbenzo[b]thiophen-3(2H)-one
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.20250615 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS56639-88-4
- Purity/Analytical Methods: >99.0%
56639-88-4 / 5-methyl-1-benzothiophen-3-one
Basic Information
CAS
56639-88-4
Multi CAS
No
Molecular Formula
C9H8OS
Molecular Weight
164.230000
Exact Mass
164.029586
InChI
InChI=1S/C9H8OS/c1-6-2-3-9-7(4-6)8(10)5-11-9/h2-4H,5H2,1H3
InChIKey
FDUUXIYDLKFEPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
46.23
TPSA
17.07
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
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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