Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1649454-78-3 / 5-ethylsulfonylpyridine-2-carbonitrile
Basic Information
CAS
1649454-78-3
Multi CAS
No
Molecular Formula
C8H8N2O2S
Molecular Weight
196.230000
Exact Mass
196.030649
SMILES
CCS(=O)(=O)C1=CN=C(C=C1)C#N
InChI
InChI=1S/C8H8N2O2S/c1-2-13(11,12)8-4-3-7(5-9)10-6-8/h3-4,6H,2H2,1H3
InChIKey
IFEKGMOFZSQNNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.68
TPSA
70.82
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-3.39
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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