CAS RN: 28122-76-1
4-BROMOPHENYL THIOACETATE 97
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 | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS28122-76-1
- Purity/Analytical Methods: >99.0%
28122-76-1 / S-(4-bromophenyl) ethanethioate
Basic Information
CAS
28122-76-1
Multi CAS
No
Molecular Formula
C8H7BrOS
Molecular Weight
231.110000
Exact Mass
229.940100
SMILES
CC(=O)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKey
ZILDXZXTWVSRDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.68
TPSA
17.07
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-1.94
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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- CAS RN: 28123-89-9
- Product Code: starshine_CAS28123-89-9
- Purity/Analytical method: >99.0%
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