![CAS 852246-55-0 Benzeneacetonitrile, 2-methyl-α-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852246-55-0.gif)
CAS RN: 852246-55-0
Benzeneacetonitrile, 2-methyl-α-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251226 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS852246-55-0
- Purity/Analytical Methods: >99.0%
852246-55-0 / [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate
Basic Information
CAS
852246-55-0
Multi CAS
Yes
Molecular Formula
C16H16N2O3S2
Molecular Weight
348.400000
Exact Mass
348.060235
InChI
InChI=1S/C16H16N2O3S2/c1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3/b15-14+,18-16-
InChIKey
PYKXYIPEUCVBIB-HHKVLAKUSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
93.04
TPSA
79.52
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
3.8
Consensus LogP
3.53
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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