![CAS 161417-56-7 Benzonitrile, 4-[(methylsulfonyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/161417-56-7.gif)
CAS RN: 161417-56-7
Benzonitrile, 4-[(methylsulfonyl)methyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250206 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS161417-56-7
- Purity/Analytical Methods: >99.0%
161417-56-7 / 4-(methylsulfonylmethyl)benzonitrile
Basic Information
CAS
161417-56-7
Multi CAS
No
Molecular Formula
C9H9NO2S
Molecular Weight
195.240000
Exact Mass
195.035400
SMILES
CS(=O)(=O)CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H9NO2S/c1-13(11,12)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
InChIKey
PPHUDPUCEPCGDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.7
TPSA
57.93
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.8
Consensus LogP
0.96
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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