CAS RN: 40096-23-9
3-FLUOROTHIOANISOLE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS40096-23-9
- Purity/Analytical Methods: >99.0%
40096-23-9 / (3-fluorophenyl)methanethiol
Basic Information
CAS
40096-23-9
Multi CAS
No
Molecular Formula
C7FH7S
Molecular Weight
142.200000
Exact Mass
142.025250
InChI
InChI=1S/C7H7FS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey
PMZGGJCLPBGARD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.09
TPSA
1.0000
LogP / Solubility
WLOGP
2.26
MLOGP
1.98
XLogP3
2.5
Consensus LogP
2.25
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-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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