CAS RN: 28130-89-4
4-(S-Acetylthio)benzaldehyde
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.20250702 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS28130-89-4
- Purity/Analytical Methods: >99.0%
28130-89-4 / S-(4-formylphenyl) ethanethioate
Basic Information
CAS
28130-89-4
Multi CAS
No
Molecular Formula
C9H8O2S
Molecular Weight
180.230000
Exact Mass
180.024501
InChI
InChI=1S/C9H8O2S/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKey
PIMFYYQSMFCNPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.37
TPSA
34.14
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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