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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
795274-44-1 / 1-bromo-3,5-bis(tert-butylsulfanyl)benzene
Basic Information
CAS
795274-44-1
Multi CAS
No
Molecular Formula
C14H21BRS2
Molecular Weight
333.400000
Exact Mass
332.026810
InChI
InChI=1S/C14H21BrS2/c1-13(2,3)16-11-7-10(15)8-12(9-11)17-14(4,5)6/h7-9H,1-6H3
InChIKey
VLQVYTYMAXNJGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
85.36
TPSA
50.6000
LogP / Solubility
WLOGP
6.23
MLOGP
5.5
XLogP3
5.6
Consensus LogP
5.78
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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