![CAS 52129-99-4 “1-Propanone, 1-[4-(methylthio)phenyl]- (9CI)Propiophenone, 4′-(methylthio)” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52129-99-4.gif)
CAS RN: 52129-99-4
“1-Propanone, 1-[4-(methylthio)phenyl]- (9CI)Propiophenone, 4′-(methylthio)”
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.20250618 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS52129-99-4
- Purity/Analytical Methods: >99.0%
52129-99-4 / 1-(4-methylsulfanylphenyl)propan-1-one
Basic Information
CAS
52129-99-4
Multi CAS
No
Molecular Formula
C10H12OS
Molecular Weight
180.270000
Exact Mass
180.060886
InChI
InChI=1S/C10H12OS/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
InChIKey
FTJGECIARDVRJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
52.84
TPSA
17.07
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.69
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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