CAS RN: 947725-04-4
4-tert-Butyl-2,6-dimethylphenylsulfur Trifluoride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260425 | 1g | Out of stock | Inquiry |
- Product code: ICTB3664
- Purity/Analytical Methods: >90.0%(T)
947725-04-4 / (4-tert-butyl-2,6-dimethylphenyl)-trifluoro-lambda4-sulfane
Basic Information
CAS
947725-04-4
Multi CAS
No
Molecular Formula
C12F3H17S
Molecular Weight
250.330000
Exact Mass
250.100306
InChI
InChI=1S/C12H17F3S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
InChIKey
VRTQPEYVMHATOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.8
TPSA
1.0000
LogP / Solubility
WLOGP
5.42
MLOGP
4.77
XLogP3
6.5
Consensus LogP
5.56
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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