![CAS 23255-41-6 S-[2-(acetylamino)ethyl] 3-oxobutanethioate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23255-41-6.gif)
CAS RN: 23255-41-6
S-[2-(acetylamino)ethyl] 3-oxobutanethioate
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.20251211 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS23255-41-6
- Purity/Analytical Methods: >99.0%
23255-41-6 / S-(2-acetamidoethyl) 3-oxobutanethioate
Basic Information
CAS
23255-41-6
Multi CAS
No
Molecular Formula
C8H13NO3S
Molecular Weight
203.260000
Exact Mass
203.061614
SMILES
CC(=O)CC(=O)SCCNC(=O)C
InChI
InChI=1S/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h3-5H2,1-2H3,(H,9,11)
InChIKey
JFTGQZKJAXFLDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.45
TPSA
63.24
LogP / Solubility
WLOGP
0.36
MLOGP
0.32
XLogP3
-0.2
Consensus LogP
0.16
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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