CAS RN: 161462-33-5
Benzonitrile, 2-(methylthio)-4-(trifluoromethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS161462-33-5
- Purity/Analytical Methods: >99.0%
161462-33-5 / 2-methylsulfanyl-4-(trifluoromethyl)benzonitrile
Basic Information
CAS
161462-33-5
Multi CAS
No
Molecular Formula
C9H6F3NS
Molecular Weight
217.210000
Exact Mass
217.017305
SMILES
CSC1=C(C=CC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3NS/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3
InChIKey
KIBOKOLDHHKUPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.94
TPSA
23.79
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.7
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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