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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
76041-72-0 / 5-(trifluoromethyl)-1H-pyridine-2-thione
Basic Information
CAS
76041-72-0
Multi CAS
Yes
Molecular Formula
C6F3H4NS
Molecular Weight
179.170000
Exact Mass
179.001655
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
InChIKey
YFSCXLSUZZXNHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.63
TPSA
15.79
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
1.2
Consensus LogP
2.13
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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