CAS RN: 851729-48-1
2-Cyano-2-propyl 4-cyanobenzodithioate
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.20260427 | 250mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS851729-48-1
- Purity/Analytical Methods: >99.0%
851729-48-1 / 2-cyanopropan-2-yl 4-cyanobenzenecarbodithioate
Basic Information
CAS
851729-48-1
Multi CAS
No
Molecular Formula
C12H10N2S2
Molecular Weight
246.400000
Exact Mass
246.028541
InChI
InChI=1S/C12H10N2S2/c1-12(2,8-14)16-11(15)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3
InChIKey
GLQSCQVGVPUIPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
70.14
TPSA
47.58
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3
Consensus LogP
3.05
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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