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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
86180-54-3 / 3-[2-(2-cyanoethylsulfanyl)ethylsulfanyl]propanenitrile
Basic Information
CAS
86180-54-3
Multi CAS
Yes
Molecular Formula
C8H12N2S2
Molecular Weight
200.300000
Exact Mass
200.044191
InChI
InChI=1S/C8H12N2S2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2
InChIKey
SJYFOHJCZZEPNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
55.11
TPSA
47.58
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
0.9
Consensus LogP
1.73
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.69
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)
-2.32
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
