CAS RN: 52505-45-0
2-sulfanylidene-1H-pyridine-3-carbonitrile
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.20260509 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS52505-45-0
- Purity/Analytical Methods: >99.0%
52505-45-0 / 2-sulfanylidene-1H-pyridine-3-carbonitrile
Basic Information
CAS
52505-45-0
Multi CAS
Yes
Molecular Formula
C6H4N2S
Molecular Weight
136.180000
Exact Mass
136.009519
InChI
InChI=1S/C6H4N2S/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
InChIKey
VKEKYGNDJZUZTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.34
TPSA
39.58
LogP / Solubility
WLOGP
1.62
MLOGP
1.41
XLogP3
0.7
Consensus LogP
1.24
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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