CAS RN: 85103-31-7
5-BENZYL-1,3,4-THIADIAZOLE-2-THIOL
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.20250419 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85103-31-7
- Purity/Analytical Methods: >99.0%
85103-31-7 / 5-benzyl-3H-1,3,4-thiadiazole-2-thione
Basic Information
CAS
85103-31-7
Multi CAS
Yes
Molecular Formula
C9H8N2S2
Molecular Weight
208.300000
Exact Mass
208.012891
InChI
InChI=1S/C9H8N2S2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKey
URJNYJWVJQFSHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.55
TPSA
28.68
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
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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