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 | Beijing | Inquiry |
24032-84-6 / 1-isocyanato-4-(trifluoromethylsulfanyl)benzene
Basic Information
CAS
24032-84-6
Multi CAS
No
Molecular Formula
C8H4F3NOS
Molecular Weight
219.190000
Exact Mass
218.996569
SMILES
C1=CC(=CC=C1N=C=O)SC(F)(F)F
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
InChIKey
NYQSIHZNEJCZKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.14
TPSA
29.43
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
4.4
Consensus LogP
3.52
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-1.74
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
Customers Also Viewed
-
1-BENZYLOXY-3-CHLOROMETHYL-BENZENE
- CAS RN: 24033-03-2
- Product Code: starshine_CAS24033-03-2
- Purity/Analytical method: >99.0%
-
-
-
-
-
