CAS RN: 892416-07-8
2-(Methylthiol-d3)-bromobenzene
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.20250115 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM889817
892416-07-8 / 1-bromo-2-(trideuteriomethylsulfanyl)benzene
Basic Information
CAS
892416-07-8
Multi CAS
No
Molecular Formula
C7H7BRS
Molecular Weight
206.120000
Exact Mass
204.964010
InChI
InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3/i1D3
InChIKey
ALAQDUSTXPEHMH-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.92
TPSA
25.3000
LogP / Solubility
WLOGP
3.17
MLOGP
2.79
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.71
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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