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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
153870-20-3 / S-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] ethanethioate
Basic Information
CAS
153870-20-3
Multi CAS
No
Molecular Formula
C8H16O4S
Molecular Weight
208.280000
Exact Mass
208.076930
SMILES
CC(=O)SCCOCCOCCO
InChI
InChI=1S/C8H16O4S/c1-8(10)13-7-6-12-5-4-11-3-2-9/h9H,2-7H2,1H3
InChIKey
RGQARUNUXUQMFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.86
TPSA
55.76
LogP / Solubility
WLOGP
0.29
MLOGP
0.26
XLogP3
-0.3
Consensus LogP
0.08
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.78
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
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