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CAS 203268-77-3 3-(5-mercapto-1,3,4-oxadiazol-2-yl)benzonitrile molecular structure lightbox
CAS RN: 203268-77-3

3-(5-mercapto-1,3,4-oxadiazol-2-yl)benzonitrile

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 100mg In stock Shanghai Inquiry
Batchno.20250716 1g Out of stock Inquiry
Batchno.20250827 250mg Out of stock Inquiry
  • Product code: starshine_CAS203268-77-3
  • Purity/Analytical Methods: >99.0%
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203268-77-3 / 3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzonitrile

Standard CAS: 203268-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203268-77-3
Multi CAS
No
Molecular Formula
C9H5N3OS
Molecular Weight
203.220000
Exact Mass
203.015333
SMILES
C1=CC(=CC(=C1)C2=NNC(=S)O2)C#N
InChI
InChI=1S/C9H5N3OS/c10-5-6-2-1-3-7(4-6)8-11-12-9(14)13-8/h1-4H,(H,12,14)
InChIKey
WGDXWQZBXRKGBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.84
TPSA
65.61

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.35

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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