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 | Shenzhen | Inquiry |
76274-71-0 / sodium 2-acetylsulfanylethanesulfonate
Basic Information
CAS
76274-71-0
Multi CAS
Yes
Molecular Formula
C4H7NAO4S2
Molecular Weight
206.200000
Exact Mass
205.968345
InChI
InChI=1S/C4H8O4S2.Na/c1-4(5)9-2-3-10(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKey
UJIOMPDETDVHAO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
37.7
TPSA
74.27
LogP / Solubility
WLOGP
-3.18
MLOGP
-2.8
XLogP3
-3.18
Consensus LogP
-3.05
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.05
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.28
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24
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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