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: 25g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 25g | ≥96% | 0 Out of Stock | Shanghai | Inquiry |
1844-09-3 / 1-octadecylsulfanyloctadecane
Basic Information
CAS
1844-09-3
Multi CAS
No
Molecular Formula
C36H74S
Molecular Weight
539.000000
Exact Mass
538.551124
SMILES
CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C36H74S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
IHWDIGHWDQPQMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
1
Rotatable bonds
34
H-bond acceptors
1
Molar refractivity
176.42
TPSA
25.3000
LogP / Solubility
WLOGP
14.24
MLOGP
12.57
XLogP3
18.5
Consensus LogP
15.1
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-14.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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