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 | Hong Kong | Inquiry |
10526-15-5 / 2-ethylhexyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpropanoate
Bis(2-ethylhexyl)thiodipropionate | EINECS 234-083-1 | AI3-22637
Basic Information
CAS
10526-15-5
Multi CAS
Yes
Molecular Formula
C22H42O4S
Molecular Weight
402.600000
Exact Mass
402.280381
SMILES
CCCCC(CC)COC(=O)CCSCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKey
NKNLSBYMGKTWDT-UHFFFAOYSA-N
Synonyms
Bis(2-ethylhexyl)thiodipropionate
EINECS 234-083-1
AI3-22637
Propanoic acid, 3,3'-thiobis-, bis(2-ethylhexyl) ester
DTXSID60884489
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.91
Rotatable bonds
18
H-bond acceptors
5
Molar refractivity
115.09
TPSA
52.6
LogP / Solubility
WLOGP
6.02
MLOGP
5.32
XLogP3
6.8
Consensus LogP
6.05
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
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)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
