CAS RN: 873463-80-0
Thioacetic acid S-(2-fluoro-benzyl) ester
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS873463-80-0
- Purity/Analytical Methods: >99.0%
873463-80-0 / S-[(2-fluorophenyl)methyl] ethanethioate
Basic Information
CAS
873463-80-0
Multi CAS
No
Molecular Formula
C9FH9OS
Molecular Weight
184.230000
Exact Mass
184.035814
InChI
InChI=1S/C9H9FOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKey
WKJTVRHXVPUHOX-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
2.4
Consensus LogP
2.43
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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![CAS 873551-03-2 Tolterodine S-Enantiomer (15 mg) ((S)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol tartrate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/873551-03-2.gif)