CAS RN: 401892-85-1
4-(PENTAFLUOROTHIO)BENZONITRILE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS401892-85-1
- Purity/Analytical Methods: >99.0%
401892-85-1 / 4-(pentafluoro-lambda6-sulfanyl)benzonitrile
Basic Information
CAS
401892-85-1
Multi CAS
No
Molecular Formula
C7F5H4NS
Molecular Weight
229.170000
Exact Mass
228.998461
InChI
InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H
InChIKey
SGACKKUEROEDNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.55
TPSA
23.79
LogP / Solubility
WLOGP
4.22
MLOGP
3.71
XLogP3
5.2
Consensus LogP
4.38
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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