CAS RN: 769-40-4
2,3,5,6-Tetrafluorobenzenethiol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTT1044
- Purity/Analytical Methods: >95.0%(GC)
769-40-4 / 2,3,5,6-tetrafluorobenzenethiol
Basic Information
CAS
769-40-4
Multi CAS
Yes
Molecular Formula
C6F4H2S
Molecular Weight
182.140000
Exact Mass
181.981334
InChI
InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
InChIKey
IGOGJHYWSOZGAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.53
TPSA
1.0000
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.03
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
1.5
