CAS RN: 86961-07-1
Methyl (R)-(+)-3-(Acetylthio)-2-methylpropionate
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.20250504 | 1ml | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTA1383
- Purity/Analytical Methods: >98.0%(GC)
86961-07-1 / methyl (2R)-3-acetylsulfanyl-2-methylpropanoate
Basic Information
CAS
86961-07-1
Multi CAS
Yes
Molecular Formula
C7H12O3S
Molecular Weight
176.240000
Exact Mass
176.050715
InChI
InChI=1S/C7H12O3S/c1-5(7(9)10-3)4-11-6(2)8/h5H,4H2,1-3H3/t5-/m0/s1
InChIKey
ODXYWRPJDYJIPT-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
44.32
TPSA
43.37
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.03
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
2
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