CAS RN: 1341656-02-7
2-(benzylsulfanyl)-5-bromo-1,3,4-thiadiazole
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927210
1341656-02-7 / 2-benzylsulfanyl-5-bromo-1,3,4-thiadiazole
Basic Information
CAS
1341656-02-7
Multi CAS
No
Molecular Formula
C9H7BrN2S2
Molecular Weight
287.200000
Exact Mass
285.923400
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)Br
InChI
InChI=1S/C9H7BrN2S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
OMLJNMSYOMPGBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.61
TPSA
25.78
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.7
Consensus LogP
3.49
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly 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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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