CAS RN: 222554-30-5
4-Hexylthiophene-2-carboxaldehyde
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-107242
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
222554-30-5 / 4-hexylthiophene-2-carbaldehyde
Basic Information
CAS
222554-30-5
Multi CAS
No
Molecular Formula
C11H16OS
Molecular Weight
196.310000
Exact Mass
196.092186
SMILES
CCCCCCC1=CSC(=C1)C=O
InChI
InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-11(8-12)13-9-10/h7-9H,2-6H2,1H3
InChIKey
XZSDWKHOEIKBDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
57.55
TPSA
17.07
LogP / Solubility
WLOGP
3.68
MLOGP
3.24
XLogP3
4.4
Consensus LogP
3.77
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.71
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)
-1.3
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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