CAS RN: 85582-63-4
Thioacetic acid S-(3-fluoro-benzyl) ester
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.20251006 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85582-63-4
- Purity/Analytical Methods: >99.0%
85582-63-4 / S-[(3-fluorophenyl)methyl] ethanethioate
Basic Information
CAS
85582-63-4
Multi CAS
No
Molecular Formula
C9FH9OS
Molecular Weight
184.230000
Exact Mass
184.035814
InChI
InChI=1S/C9H9FOS/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3
InChIKey
OPTDNRJVRLGQQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.38
TPSA
17.07
LogP / Solubility
WLOGP
2.61
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-1.99
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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