CAS RN: 653-39-4
Methyl(pentafluorophenyl) sulfide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250911 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS653-39-4
- Purity/Analytical Methods: >99.0%
653-39-4 / 1,2,3,4,5-pentafluoro-6-methylsulfanylbenzene
Basic Information
CAS
653-39-4
Multi CAS
No
Molecular Formula
C7F5H3S
Molecular Weight
214.160000
Exact Mass
213.987562
InChI
InChI=1S/C7H3F5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey
NBOZXHXBHUVRNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.01
TPSA
25.3000
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
2.9
Consensus LogP
2.91
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-1.82
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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