![CAS 81170-29-8 Ethanone, 2,2-difluoro-1-[4-(methylthio)phenyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81170-29-8.gif)
CAS RN: 81170-29-8
Ethanone, 2,2-difluoro-1-[4-(methylthio)phenyl]- (9CI)
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.20260515 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-189711
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: >95%
- 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 | >95% | 0 Out of Stock | Shanghai | Inquiry |
81170-29-8 / 2,2-difluoro-1-(4-methylsulfanylphenyl)ethanone
Basic Information
CAS
81170-29-8
Multi CAS
No
Molecular Formula
C9F2H8OS
Molecular Weight
202.220000
Exact Mass
202.026392
InChI
InChI=1S/C9H8F2OS/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3
InChIKey
YXAXTRNDXKXCDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
48.56
TPSA
17.07
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.93
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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