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: 500g
- 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 |
|---|---|---|---|---|
| 500g | >95% | 0 Out of Stock | Beijing | Inquiry |
40018-26-6 / 1,4-dithiane-2,5-diol
Basic Information
CAS
40018-26-6
Multi CAS
Yes
Molecular Formula
C4H8O2S2
Molecular Weight
152.200000
Exact Mass
151.996572
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChIKey
YUIOPHXTILULQC-UHFFFAOYSA-N
Physical Properties
Melting Point
130.00 °C. @ 760.00 mm Hg
Physical Description
white to off-white powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.93
TPSA
40.46
LogP / Solubility
WLOGP
0.1
MLOGP
0.09
XLogP3
0.3
Consensus LogP
0.16
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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